tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate

C46H56N4O10 — CID 159009026

IUPACtert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc([N+](=O)[O-])cc2)CC[C@@H]1[C@H](O)c1ccccc1.CC(C)(C)OC(=O)N1[C@H](Cc2ccc([N+](=O)[O-])cc2)CC[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/2C23H28N2O5/c2*1-23(2,3)30-22(27)24-19(15-16-9-11-18(12-10-16)25(28)29)13-14-20(24)21(26)17-7-5-4-6-8-17/h2*4-12,19-21,26H,13-15H2,1-3H3/t19-,20+,21+;19-,20-,21-/m01/s1
InChIKeyJSGXWSDPOJZTLA-YYJOTTSJSA-N
MW824.97 g/mol
LogP9.28
Rot. Bonds10

About tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 159009026) has the molecular formula C46H56N4O10 and a molecular weight of 824.97 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID159009026
Molecular FormulaC46H56N4O10
Molecular Weight824.97 g/mol
Exact Mass824.40
IUPAC Nametert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc([N+](=O)[O-])cc2)CC[C@@H]1[C@H](O)c1ccccc1.CC(C)(C)OC(=O)N1[C@H](Cc2ccc([N+](=O)[O-])cc2)CC[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/2C23H28N2O5/c2*1-23(2,3)30-22(27)24-19(15-16-9-11-18(12-10-16)25(28)29)13-14-20(24)21(26)17-7-5-4-6-8-17/h2*4-12,19-21,26H,13-15H2,1-3H3/t19-,20+,21+;19-,20-,21-/m01/s1
InChIKeyJSGXWSDPOJZTLA-YYJOTTSJSA-N
XLogP9.28
TPSA185.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.97
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336
5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid
CID 126708218
tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58125229
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58126657
4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid
CID 139419247
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 89049328
tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 68850522
tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate
CID 138481049
5-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171338377
tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 122674365

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate (CID 159009026) is tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2ccc([N+](=O)[O-])cc2)CC[C@@H]1[C@H](O)c1ccccc1.CC(C)(C)OC(=O)N1[C@H](Cc2ccc([N+](=O)[O-])cc2)CC[C@@H]1[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JSGXWSDPOJZTLA-YYJOTTSJSA-N. The full InChI is InChI=1S/2C23H28N2O5/c2*1-23(2,3)30-22(27)24-19(15-16-9-11-18(12-10-16)25(28)29)13-14-20(24)21(26)17-7-5-4-6-8-17/h2*4-12,19-21,26H,13-15H2,1-3H3/t19-,20+,21+;19-,20-,21-/m01/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 824.97 g/mol, XLogP of 9.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159009026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).