(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C14H18N2O4 — CID 118495982

IUPAC(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCN[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O4/c1-15-12-7-11(13(17)18)8-16(12)14(19)20-9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyPGNXJBVXDADHNB-NEPJUHHUSA-N
MW278.31 g/mol
LogP1.28
Rot. Bonds4

About (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 118495982) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID118495982
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCN[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H18N2O4/c1-15-12-7-11(13(17)18)8-16(12)14(19)20-9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyPGNXJBVXDADHNB-NEPJUHHUSA-N
XLogP1.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 158469007
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318
(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458452

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 118495982) is (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is CN[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is PGNXJBVXDADHNB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-15-12-7-11(13(17)18)8-16(12)14(19)20-9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118495982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).