(4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide

C18H31N3O2 — CID 158362690

IUPAC(4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
SMILESC=CC[C@H]1C2C(C)NC[C@@H]2CC1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-7-8-14-15-11(2)19-10-13(15)9-18(14,20-12(3)22)16(23)21-17(4,5)6/h7,11,13-15,19H,1,8-10H2,2-6H3,(H,20,22)(H,21,23)/t11?,13-,14-,15?,18?/m0/s1
InChIKeyCIBCWICWJFHUIY-MWJFTQCOSA-N
MW321.47 g/mol
LogP1.60
Rot. Bonds4

About (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide

(4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide (PubChem CID 158362690) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
PubChem CID158362690
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
SMILESC=CC[C@H]1C2C(C)NC[C@@H]2CC1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-7-8-14-15-11(2)19-10-13(15)9-18(14,20-12(3)22)16(23)21-17(4,5)6/h7,11,13-15,19H,1,8-10H2,2-6H3,(H,20,22)(H,21,23)/t11?,13-,14-,15?,18?/m0/s1
InChIKeyCIBCWICWJFHUIY-MWJFTQCOSA-N
XLogP1.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide with MolForge

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Related Compounds

(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
CID 155933220
(1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
CID 155933217
(2S,3R,5R)-3-acetamido-N-tert-butyl-5-ethenyl-2-methylpiperidine-3-carboxamide;hydrochloride
CID 139529855
(1S,2S,4S)-1-acetamido-4-amino-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide
CID 141443834
(1R,3R,4S)-1-acetamido-N-tert-butyl-3-ethenyl-4-methylcyclopentane-1-carboxamide
CID 157241533
(3R,5R)-3-acetamido-N-tert-butyl-5-ethenylpiperidine-3-carboxamide;hydrochloride
CID 139529845
(1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
CID 146282566
(1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxamide
CID 67678251
cis-(1S,3S)-N-tert-butyl-3-ethenyl-1-methylcyclohexane-1-carboxamide
CID 158423097
[2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate
CID 175211060
(1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 159932884
(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
CID 162445594

Frequently Asked Questions

What is the IUPAC name of (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide?
The IUPAC name of (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide (CID 158362690) is (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide.
What is the SMILES notation for (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide?
The canonical SMILES for (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide is C=CC[C@H]1C2C(C)NC[C@@H]2CC1(NC(C)=O)C(=O)NC(C)(C)C.
What is the InChIKey of (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide?
The InChIKey is CIBCWICWJFHUIY-MWJFTQCOSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-7-8-14-15-11(2)19-10-13(15)9-18(14,20-12(3)22)16(23)21-17(4,5)6/h7,11,13-15,19H,1,8-10H2,2-6H3,(H,20,22)(H,21,23)/t11?,13-,14-,15?,18?/m0/s1.
What are the key properties of (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide?
(4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide is sourced from PubChem (CID 158362690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).