(2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide

C8H16N4O — CID 21305432

IUPAC(2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide
SMILES[H]/N=C/N(C(=O)[C@H](C)N)C1CCNC1
InChIInChI=1S/C8H16N4O/c1-6(10)8(13)12(5-9)7-2-3-11-4-7/h5-7,9,11H,2-4,10H2,1H3/b9-5+/t6-,7?/m0/s1
InChIKeyLKGUENWNFCCDTD-HSUUWANWSA-N
MW184.24 g/mol
LogP-0.87
Rot. Bonds3

About (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide

(2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide (PubChem CID 21305432) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide
PubChem CID21305432
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name(2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide
SMILES[H]/N=C/N(C(=O)[C@H](C)N)C1CCNC1
InChIInChI=1S/C8H16N4O/c1-6(10)8(13)12(5-9)7-2-3-11-4-7/h5-7,9,11H,2-4,10H2,1H3/b9-5+/t6-,7?/m0/s1
InChIKeyLKGUENWNFCCDTD-HSUUWANWSA-N
XLogP-0.87
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide (CID 21305432) is (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide is [H]/N=C/N(C(=O)[C@H](C)N)C1CCNC1.
What is the InChIKey of (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide?
The InChIKey is LKGUENWNFCCDTD-HSUUWANWSA-N. The full InChI is InChI=1S/C8H16N4O/c1-6(10)8(13)12(5-9)7-2-3-11-4-7/h5-7,9,11H,2-4,10H2,1H3/b9-5+/t6-,7?/m0/s1.
What are the key properties of (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide?
(2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide has a molecular weight of 184.24 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methanimidoyl-N-pyrrolidin-3-ylpropanamide is sourced from PubChem (CID 21305432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).