(2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

C18H22N2O6 — CID 66871293

IUPAC(2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESC=CCOC(=O)CN[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C18H22N2O6/c1-2-8-25-16(21)10-19-14-9-15(20(11-14)18(23)24)17(22)26-12-13-6-4-3-5-7-13/h2-7,14-15,19H,1,8-12H2,(H,23,24)/t14-,15+/m1/s1
InChIKeyBFLDUBUXSDDUCC-CABCVRRESA-N
MW362.38 g/mol
LogP1.17
Rot. Bonds8

About (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid

(2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 66871293) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID66871293
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESC=CCOC(=O)CN[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C18H22N2O6/c1-2-8-25-16(21)10-19-14-9-15(20(11-14)18(23)24)17(22)26-12-13-6-4-3-5-7-13/h2-7,14-15,19H,1,8-12H2,(H,23,24)/t14-,15+/m1/s1
InChIKeyBFLDUBUXSDDUCC-CABCVRRESA-N
XLogP1.17
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-oxo-2-prop-2-enoxyethyl)amino]-1-phenylpyrrolidine-2-carboxylate;dihydrochloride
CID 66870966
4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 66870327
(2R,4S)-4-benzyl-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766680
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870233
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate
CID 11208782
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
CID 132525700
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 89096760

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid (CID 66871293) is (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is C=CCOC(=O)CN[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is BFLDUBUXSDDUCC-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N2O6/c1-2-8-25-16(21)10-19-14-9-15(20(11-14)18(23)24)17(22)26-12-13-6-4-3-5-7-13/h2-7,14-15,19H,1,8-12H2,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid?
(2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66871293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).