(3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid

C8H12N2O3 — CID 155344330

IUPAC(3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid
SMILESC=CC(=O)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C8H12N2O3/c1-2-7(11)9-6-3-4-10(5-6)8(12)13/h2,6H,1,3-5H2,(H,9,11)(H,12,13)/t6-/m0/s1
InChIKeyAKVJFEUZKXOBRV-LURJTMIESA-N
MW184.19 g/mol
LogP0.04
Rot. Bonds2

About (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid

(3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid (PubChem CID 155344330) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid
PubChem CID155344330
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid
SMILESC=CC(=O)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C8H12N2O3/c1-2-7(11)9-6-3-4-10(5-6)8(12)13/h2,6H,1,3-5H2,(H,9,11)(H,12,13)/t6-/m0/s1
InChIKeyAKVJFEUZKXOBRV-LURJTMIESA-N
XLogP0.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one, trifluoroacetic acid
CID 177798548
(R)-1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one
CID 94339940
1-(4-Amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 146504205
(4,4-Difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamic acid
CID 146504224
N-(4-fluoro-1-methylpyrrolidin-3-yl)prop-2-enamide
CID 155030598
3,3,3-trifluoro-N-(1-prop-2-enoylpyrrolidin-3-yl)propanamide
CID 126824759
N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 167779702
N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 167807269
N-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 167838684
N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 167939461
N-(pyrrolidin-3-yl)prop-2-enamide; trifluoroacetic acid
CID 178201006
N-[(3S)-pyrrolidin-3-yl]prop-2-enamide; trifluoroacetic acid
CID 178201220

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid (CID 155344330) is (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid is C=CC(=O)N[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is AKVJFEUZKXOBRV-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-7(11)9-6-3-4-10(5-6)8(12)13/h2,6H,1,3-5H2,(H,9,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid?
(3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(prop-2-enoylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155344330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).