[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid

C17H26N2O3 — CID 75307497

IUPAC[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid
SMILESCC1=C(C=CC(=O)N2CCC(NC(=O)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)18-16(21)22/h6-7,13,18H,4-5,8-11H2,1-3H3,(H,21,22)
InChIKeyHEGRKUQHEJXEGE-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.94
Rot. Bonds3

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

[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 75307497) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid
PubChem CID75307497
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid
SMILESCC1=C(C=CC(=O)N2CCC(NC(=O)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)18-16(21)22/h6-7,13,18H,4-5,8-11H2,1-3H3,(H,21,22)
InChIKeyHEGRKUQHEJXEGE-UHFFFAOYSA-N
XLogP2.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66855972
[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
CID 66857335
N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 66856024
2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 91300019
(E)-1-(4-propylpiperazin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857276
1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid
CID 66856194
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(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
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
(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
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid (CID 75307497) is [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid is CC1=C(C=CC(=O)N2CCC(NC(=O)O)C2)C(C)(C)CCC1.
What is the InChIKey of [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is HEGRKUQHEJXEGE-UHFFFAOYSA-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)18-16(21)22/h6-7,13,18H,4-5,8-11H2,1-3H3,(H,21,22).
What are the key properties of [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid?
[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 306.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 75307497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).