(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid

C15H18N2O6 — CID 140554013

IUPAC(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)CN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C15H18N2O6/c18-13(19)9-17(12-6-7-16(8-12)14(20)21)15(22)23-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyTWQHJEFUFOQBOA-GFCCVEGCSA-N
MW322.32 g/mol
LogP1.46
Rot. Bonds5

About (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid

(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 140554013) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID140554013
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)CN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C15H18N2O6/c18-13(19)9-17(12-6-7-16(8-12)14(20)21)15(22)23-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyTWQHJEFUFOQBOA-GFCCVEGCSA-N
XLogP1.46
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 66566638
benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566616
benzyl N-[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]-N-ethylcarbamate
CID 66566756
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
2-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]acetic acid
CID 66564244
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid (CID 140554013) is (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid is O=C(O)CN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is TWQHJEFUFOQBOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-13(19)9-17(12-6-7-16(8-12)14(20)21)15(22)23-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140554013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).