1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid

C9H16N2O4 — CID 61159404

IUPAC1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)[C@H](C)N)C1
InChIInChI=1S/C9H16N2O4/c1-5(10)8(12)11-4-6(15-2)3-7(11)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,13,14)/t5-,6?,7?/m0/s1
InChIKeyBNHURLOFXSYMNV-VTSJMVTISA-N
MW216.24 g/mol
LogP-0.97
Rot. Bonds3

About 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 61159404) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID61159404
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)[C@H](C)N)C1
InChIInChI=1S/C9H16N2O4/c1-5(10)8(12)11-4-6(15-2)3-7(11)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,13,14)/t5-,6?,7?/m0/s1
InChIKeyBNHURLOFXSYMNV-VTSJMVTISA-N
XLogP-0.97
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822683
1-[(2S)-2-aminopentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107569128
4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 115923907
1-(2-aminohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61159250
(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 22819396
4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211300
(2S,4S)-4-methoxy-1-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54204753
(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 53487433
(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 93310397
4-methoxy-1-(2-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 120534377
1-[(E)-but-2-enoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 24706741
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 61159404) is 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)[C@H](C)N)C1.
What is the InChIKey of 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is BNHURLOFXSYMNV-VTSJMVTISA-N. The full InChI is InChI=1S/C9H16N2O4/c1-5(10)8(12)11-4-6(15-2)3-7(11)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,13,14)/t5-,6?,7?/m0/s1.
What are the key properties of 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61159404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).