(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate

C14H21NO3 — CID 20535943

IUPAC(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate
SMILESCC(=O)C1(COC(=O)NC2CC2)CC=C(C)CC1
InChIInChI=1S/C14H21NO3/c1-10-5-7-14(8-6-10,11(2)16)9-18-13(17)15-12-3-4-12/h5,12H,3-4,6-9H2,1-2H3,(H,15,17)
InChIKeyLYQNMXLJTNUJAT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.58
Rot. Bonds4

About (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate

(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate (PubChem CID 20535943) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate.

Molecular Properties

Compound Name(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate
PubChem CID20535943
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate
SMILESCC(=O)C1(COC(=O)NC2CC2)CC=C(C)CC1
InChIInChI=1S/C14H21NO3/c1-10-5-7-14(8-6-10,11(2)16)9-18-13(17)15-12-3-4-12/h5,12H,3-4,6-9H2,1-2H3,(H,15,17)
InChIKeyLYQNMXLJTNUJAT-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
CID 20535912
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propylcarbamate
CID 20535918
ethyl N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 22273026
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
[4-(propoxycarbonylamino)cyclohexyl]carbamic acid
CID 139823141
ethyl N-(4-oxocyclohexyl)carbamate
CID 12546192
ethyl N-(1-oxa-2-azaspiro[4.5]dec-2-en-8-yl)carbamate
CID 163238384
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
ethyl N-(4-propylcyclohexyl)carbamate
CID 61381222
methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 139039644
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate?
The IUPAC name of (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate (CID 20535943) is (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate.
What is the SMILES notation for (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate?
The canonical SMILES for (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate is CC(=O)C1(COC(=O)NC2CC2)CC=C(C)CC1.
What is the InChIKey of (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate?
The InChIKey is LYQNMXLJTNUJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-5-7-14(8-6-10,11(2)16)9-18-13(17)15-12-3-4-12/h5,12H,3-4,6-9H2,1-2H3,(H,15,17).
What are the key properties of (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate?
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate has a molecular weight of 251.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate is sourced from PubChem (CID 20535943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).