2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid

C8H12N2O3 — CID 131113493

IUPAC2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid
SMILESC=C(NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C8H12N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h6,9H,1-4H2,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyXNVHENWLXPGOGA-LURJTMIESA-N
MW184.19 g/mol
LogP-0.55
Rot. Bonds3

About 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid

2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid (PubChem CID 131113493) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid
PubChem CID131113493
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid
SMILESC=C(NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C8H12N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h6,9H,1-4H2,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyXNVHENWLXPGOGA-LURJTMIESA-N
XLogP-0.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-pyrrolidine-2-carbonyl]carbamic acid
CID 91322472
aluminum;pyrrolidine-2-carboxylic acid;zirconium(2+)
CID 19939640
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
N-(2-methylprop-2-enyl)pyrrolidine-2-carboxamide
CID 112703892
(2S)-N-cyclopropylpyrrolidine-2-carboxamide;hydrochloride
CID 66855012
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713
potassium (2R)-pyrrolidine-2-carboxylic acid
CID 177481174
pyrrolidine-2-carboxylic acid;yttrium
CID 21344974
(2R)-pyrrolidine-2-carboxylic acid;zinc
CID 175434284

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid?
The IUPAC name of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid (CID 131113493) is 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid?
The canonical SMILES for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid is C=C(NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid?
The InChIKey is XNVHENWLXPGOGA-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h6,9H,1-4H2,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid?
2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid is sourced from PubChem (CID 131113493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).