sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane

C46H56ClN2NaO13 — CID 159258896

IUPACsodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane
SMILESC1CCOC1.COc1ccc(CCl)cc1.COc1ccc(CO[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)cc1.O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C21H23NO6.C13H15NO5.C8H9ClO.C4H8O.Na.H/c1-26-17-9-7-16(8-10-17)13-27-18-11-19(20(23)24)22(12-18)21(25)28-14-15-5-3-2-4-6-15;15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9;1-10-8-4-2-7(6-9)3-5-8;1-2-4-5-3-1;;/h2-10,18-19H,11-14H2,1H3,(H,23,24);1-5,10-11,15H,6-8H2,(H,16,17);2-5H,6H2,1H3;1-4H2;;/q;;;;+1;-1/t18-,19+;10-,11+;;;;/m11..../s1
InChIKeyXZWRZDQCNVALSX-FHDDZRGJSA-N
MW903.40 g/mol
LogP4.27
Rot. Bonds12

About sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane

sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane (PubChem CID 159258896) has the molecular formula C46H56ClN2NaO13 and a molecular weight of 903.40 g/mol. Its IUPAC name is sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane.

Molecular Properties

Compound Namesodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane
PubChem CID159258896
Molecular FormulaC46H56ClN2NaO13
Molecular Weight903.40 g/mol
Exact Mass902.34
IUPAC Namesodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane
SMILESC1CCOC1.COc1ccc(CCl)cc1.COc1ccc(CO[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)cc1.O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C21H23NO6.C13H15NO5.C8H9ClO.C4H8O.Na.H/c1-26-17-9-7-16(8-10-17)13-27-18-11-19(20(23)24)22(12-18)21(25)28-14-15-5-3-2-4-6-15;15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9;1-10-8-4-2-7(6-9)3-5-8;1-2-4-5-3-1;;/h2-10,18-19H,11-14H2,1H3,(H,23,24);1-5,10-11,15H,6-8H2,(H,16,17);2-5H,6H2,1H3;1-4H2;;/q;;;;+1;-1/t18-,19+;10-,11+;;;;/m11..../s1
InChIKeyXZWRZDQCNVALSX-FHDDZRGJSA-N
XLogP4.27
TPSA190.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.40
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane with MolForge

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Related Compounds

sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide
CID 159512845
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 22819404
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508

Frequently Asked Questions

What is the IUPAC name of sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane?
The IUPAC name of sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane (CID 159258896) is sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane.
What is the SMILES notation for sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane?
The canonical SMILES for sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane is C1CCOC1.COc1ccc(CCl)cc1.COc1ccc(CO[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)cc1.O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane?
The InChIKey is XZWRZDQCNVALSX-FHDDZRGJSA-N. The full InChI is InChI=1S/C21H23NO6.C13H15NO5.C8H9ClO.C4H8O.Na.H/c1-26-17-9-7-16(8-10-17)13-27-18-11-19(20(23)24)22(12-18)21(25)28-14-15-5-3-2-4-6-15;15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9;1-10-8-4-2-7(6-9)3-5-8;1-2-4-5-3-1;;/h2-10,18-19H,11-14H2,1H3,(H,23,24);1-5,10-11,15H,6-8H2,(H,16,17);2-5H,6H2,1H3;1-4H2;;/q;;;;+1;-1/t18-,19+;10-,11+;;;;/m11..../s1.
What are the key properties of sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane?
sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane has a molecular weight of 903.40 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(chloromethyl)-4-methoxybenzene;hydride;(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;(2S,4R)-4-[(4-methoxyphenyl)methoxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;oxolane is sourced from PubChem (CID 159258896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).