benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate

C18H23NO7 — CID 23583590

IUPACbenzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCO[C@@H]1O[C@H](C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23NO7/c1-24-18-14(21)13(20)15(26-18)16(22)19-9-5-8-12(19)17(23)25-10-11-6-3-2-4-7-11/h2-4,6-7,12-15,18,20-21H,5,8-10H2,1H3/t12-,13-,14+,15-,18+/m0/s1
InChIKeyNELVRRZDXJQTPT-PYOGLGTISA-N
MW365.38 g/mol
LogP-0.19
Rot. Bonds5

About benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 23583590) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID23583590
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namebenzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCO[C@@H]1O[C@H](C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23NO7/c1-24-18-14(21)13(20)15(26-18)16(22)19-9-5-8-12(19)17(23)25-10-11-6-3-2-4-7-11/h2-4,6-7,12-15,18,20-21H,5,8-10H2,1H3/t12-,13-,14+,15-,18+/m0/s1
InChIKeyNELVRRZDXJQTPT-PYOGLGTISA-N
XLogP-0.19
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-butyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-methyl-pentanoic acid
CID 44367031
2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-propyl)-methyl-carbamoyl]-3-hydroxy-pentanoyl}-methyl-amino)-3-methyl-butyric acid
CID 44366952
2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-propyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-methyl-butyric acid
CID 44367030
2-[[(2R,4S,5R)-6-[(1-carboxy-2-methylpropyl)-methylamino]-4-hydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]-methylamino]-3-methylbutanoic acid
CID 44367287
2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-hydroxy-propyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-hydroxy-butyric acid
CID 44367311
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
(2S,3R)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 73349733
2-benzyl 1-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 10925282
Boc-hyp-obzl
CID 11902907
(8S)-7-[(benzyloxy)carbonyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12811387
2-O-benzyl 1-O-tert-butyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 15547567
N-Cbz-4-hydroxy-L-proline ethyl ester
CID 18600533

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate (CID 23583590) is benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate is CO[C@@H]1O[C@H](C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is NELVRRZDXJQTPT-PYOGLGTISA-N. The full InChI is InChI=1S/C18H23NO7/c1-24-18-14(21)13(20)15(26-18)16(22)19-9-5-8-12(19)17(23)25-10-11-6-3-2-4-7-11/h2-4,6-7,12-15,18,20-21H,5,8-10H2,1H3/t12-,13-,14+,15-,18+/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 365.38 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23583590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).