cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate

C20H30N2O5 — CID 142114345

IUPACcyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC1CCCCN(CC(=O)OCC2=CCCC=C2)C1=O
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-19(25)21-16-11-7-8-12-22(18(16)24)13-17(23)26-14-15-9-5-4-6-10-15/h5,9-10,16H,4,6-8,11-14H2,1-3H3,(H,21,25)
InChIKeyAFKFEBKYVLYOAD-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.71
Rot. Bonds5

About cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate

cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate (PubChem CID 142114345) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
PubChem CID142114345
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC1CCCCN(CC(=O)OCC2=CCCC=C2)C1=O
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-19(25)21-16-11-7-8-12-22(18(16)24)13-17(23)26-14-15-9-5-4-6-10-15/h5,9-10,16H,4,6-8,11-14H2,1-3H3,(H,21,25)
InChIKeyAFKFEBKYVLYOAD-UHFFFAOYSA-N
XLogP2.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate 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

ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 165439966
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
cyclohexa-1,5-dien-1-ylmethyl N-(2-oxocyclohexyl)carbamate
CID 143473828
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
CID 91166895
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate (CID 142114345) is cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate is CC(C)(C)OC(=O)NC1CCCCN(CC(=O)OCC2=CCCC=C2)C1=O.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The InChIKey is AFKFEBKYVLYOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-20(2,3)27-19(25)21-16-11-7-8-12-22(18(16)24)13-17(23)26-14-15-9-5-4-6-10-15/h5,9-10,16H,4,6-8,11-14H2,1-3H3,(H,21,25).
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate has a molecular weight of 378.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate is sourced from PubChem (CID 142114345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).