(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C15H17NO6 — CID 18391514

IUPAC(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H](C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO6/c1-10(17)22-12-7-13(14(18)19)16(8-12)15(20)21-9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyVHQLDMVDHIAJKD-QWHCGFSZSA-N
MW307.30 g/mol
LogP1.41
Rot. Bonds4

About (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 18391514) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID18391514
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H](C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO6/c1-10(17)22-12-7-13(14(18)19)16(8-12)15(20)21-9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyVHQLDMVDHIAJKD-QWHCGFSZSA-N
XLogP1.41
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 22819404
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
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 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 18391514) is (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC(=O)O[C@H]1C[C@H](C(=O)O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is VHQLDMVDHIAJKD-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H17NO6/c1-10(17)22-12-7-13(14(18)19)16(8-12)15(20)21-9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18391514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).