2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate

C15H22N2O4 — CID 19802280

IUPAC2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
SMILESCC(N)C(=O)O.O=C(OCc1ccccc1)C1CCCN1
InChIInChI=1S/C12H15NO2.C3H7NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-2(4)3(5)6/h1-3,5-6,11,13H,4,7-9H2;2H,4H2,1H3,(H,5,6)
InChIKeyQUVWNJWWKCVQNM-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.90
Rot. Bonds4

About 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate

2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate (PubChem CID 19802280) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
PubChem CID19802280
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
SMILESCC(N)C(=O)O.O=C(OCc1ccccc1)C1CCCN1
InChIInChI=1S/C12H15NO2.C3H7NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-2(4)3(5)6/h1-3,5-6,11,13H,4,7-9H2;2H,4H2,1H3,(H,5,6)
InChIKeyQUVWNJWWKCVQNM-UHFFFAOYSA-N
XLogP0.90
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
(2-methylphenyl)methyl pyrrolidine-2-carboxylate
CID 82114190
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180
(phenylmethoxyamino) (2S)-piperidine-2-carboxylate
CID 139413453
benzyl (3S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylate
CID 67755202
(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802

Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate?
The IUPAC name of 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate (CID 19802280) is 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate?
The canonical SMILES for 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate is CC(N)C(=O)O.O=C(OCc1ccccc1)C1CCCN1.
What is the InChIKey of 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate?
The InChIKey is QUVWNJWWKCVQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C3H7NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-2(4)3(5)6/h1-3,5-6,11,13H,4,7-9H2;2H,4H2,1H3,(H,5,6).
What are the key properties of 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate?
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 19802280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).