(2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide

C18H31N3O — CID 56700997

IUPAC(2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](N)CN1CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H31N3O/c1-11(2)20-17(22)16-8-14(19)10-21(16)9-12-5-6-13-7-15(12)18(13,3)4/h5,11,13-16H,6-10,19H2,1-4H3,(H,20,22)/t13-,14-,15-,16-/m0/s1
InChIKeyCFWJHXVUPXUKHZ-VGWMRTNUSA-N
MW305.47 g/mol
LogP1.90
Rot. Bonds4

About (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 56700997) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID56700997
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](N)CN1CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H31N3O/c1-11(2)20-17(22)16-8-14(19)10-21(16)9-12-5-6-13-7-15(12)18(13,3)4/h5,11,13-16H,6-10,19H2,1-4H3,(H,20,22)/t13-,14-,15-,16-/m0/s1
InChIKeyCFWJHXVUPXUKHZ-VGWMRTNUSA-N
XLogP1.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4S)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
CID 45173524
(4R)-N,1-diisopropyl-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide
CID 28102049
N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}cyclohexanecarboxamide
CID 56701806
(2R)-N-[[1,6-dimethyl-3,5-bis(trifluoromethyl)cyclohex-3-en-1-yl]methyl]pyrrolidine-2-carboxamide
CID 162544898
(4R)-1-isopropyl-N-methyl-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide
CID 29255357
(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
CID 56714127
(2S,4S)-4-(dimethylamino)-N-methyl-N-[(12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-2-yl]pyrrolidine-2-carboxamide
CID 89625752
(2S)-N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pyrrolidine-2-carboxamide
CID 129051311
N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pyrrolidine-2-carboxamide
CID 129051312
N-(7-methyl-2-bicyclo[3.3.1]non-1(8)-enyl)-1-propylpyrrolidine-2-carboxamide
CID 147520288
(2S)-N-[(1R)-4-(3-methylbutyl)cyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 156404134
(2S)-N-[[(4R)-4-aminocyclohexen-1-yl]methyl]-N-[(1R)-4-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 156412669

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide (CID 56700997) is (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@H](N)CN1CC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is CFWJHXVUPXUKHZ-VGWMRTNUSA-N. The full InChI is InChI=1S/C18H31N3O/c1-11(2)20-17(22)16-8-14(19)10-21(16)9-12-5-6-13-7-15(12)18(13,3)4/h5,11,13-16H,6-10,19H2,1-4H3,(H,20,22)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 305.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56700997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).