[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate

C17H26N2O3 — CID 66857335

IUPAC[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
SMILESCC1=C(C=CC(=O)N2CC[C@@H](OC(N)=O)C2)C(C)(C)CCC1
InChIInChI=1S/C17H26N2O3/c1-12-5-4-9-17(2,3)14(12)6-7-15(20)19-10-8-13(11-19)22-16(18)21/h6-7,13H,4-5,8-11H2,1-3H3,(H2,18,21)/t13-/m1/s1
InChIKeyURZTWUQGCXDBPI-CYBMUJFWSA-N
MW306.41 g/mol
LogP2.77
Rot. Bonds3

About [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate

[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate (PubChem CID 66857335) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
PubChem CID66857335
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
SMILESCC1=C(C=CC(=O)N2CC[C@@H](OC(N)=O)C2)C(C)(C)CCC1
InChIInChI=1S/C17H26N2O3/c1-12-5-4-9-17(2,3)14(12)6-7-15(20)19-10-8-13(11-19)22-16(18)21/h6-7,13H,4-5,8-11H2,1-3H3,(H2,18,21)/t13-/m1/s1
InChIKeyURZTWUQGCXDBPI-CYBMUJFWSA-N
XLogP2.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66855972
[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid
CID 75307497
2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 91300019
tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 90710499
(E)-1-piperazin-1-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857183
(E)-1-(4-propylpiperazin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857276
N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 66856024
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid
CID 66856194
(2E,4E,6E,8E)-1-(4-hydroxypiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56673340
(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 71529092

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate (CID 66857335) is [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate is CC1=C(C=CC(=O)N2CC[C@@H](OC(N)=O)C2)C(C)(C)CCC1.
What is the InChIKey of [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate?
The InChIKey is URZTWUQGCXDBPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-5-4-9-17(2,3)14(12)6-7-15(20)19-10-8-13(11-19)22-16(18)21/h6-7,13H,4-5,8-11H2,1-3H3,(H2,18,21)/t13-/m1/s1.
What are the key properties of [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate?
[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 66857335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).