(3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide

C9H16N4O2 — CID 135180757

IUPAC(3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide
SMILESC=CC(=O)N[C@H]1CN(C(=O)NC)C[C@H]1N
InChIInChI=1S/C9H16N4O2/c1-3-8(14)12-7-5-13(4-6(7)10)9(15)11-2/h3,6-7H,1,4-5,10H2,2H3,(H,11,15)(H,12,14)/t6-,7+/m1/s1
InChIKeyFAOIICPKNVXMBQ-RQJHMYQMSA-N
MW212.25 g/mol
LogP-1.36
Rot. Bonds2

About (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide

(3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide (PubChem CID 135180757) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide
PubChem CID135180757
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide
SMILESC=CC(=O)N[C@H]1CN(C(=O)NC)C[C@H]1N
InChIInChI=1S/C9H16N4O2/c1-3-8(14)12-7-5-13(4-6(7)10)9(15)11-2/h3,6-7H,1,4-5,10H2,2H3,(H,11,15)(H,12,14)/t6-,7+/m1/s1
InChIKeyFAOIICPKNVXMBQ-RQJHMYQMSA-N
XLogP-1.36
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-1.36
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide (CID 135180757) is (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide is C=CC(=O)N[C@H]1CN(C(=O)NC)C[C@H]1N.
What is the InChIKey of (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide?
The InChIKey is FAOIICPKNVXMBQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-3-8(14)12-7-5-13(4-6(7)10)9(15)11-2/h3,6-7H,1,4-5,10H2,2H3,(H,11,15)(H,12,14)/t6-,7+/m1/s1.
What are the key properties of (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide?
(3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide has a molecular weight of 212.25 g/mol, XLogP of -1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 135180757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).