heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate

C14H27NO3 — CID 59130135

IUPACheptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate
SMILESCCCC(CCC)OC(=O)NCC(=O)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-6-8-11(9-7-2)18-13(17)15-10-12(16)14(3,4)5/h11H,6-10H2,1-5H3,(H,15,17)
InChIKeyCRLYKLCCDRKPSX-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.30
Rot. Bonds7

About heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate

heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate (PubChem CID 59130135) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate.

Molecular Properties

Compound Nameheptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate
PubChem CID59130135
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameheptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate
SMILESCCCC(CCC)OC(=O)NCC(=O)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-6-8-11(9-7-2)18-13(17)15-10-12(16)14(3,4)5/h11H,6-10H2,1-5H3,(H,15,17)
InChIKeyCRLYKLCCDRKPSX-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)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

1-(3,3-dimethyl-2-oxobutyl)-3-propylurea
CID 60733420
(313C)heptan-4-yl acetate
CID 117065532
hexan-3-yl N-(6-aminohexyl)carbamate
CID 89385882
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
curium;2-(heptan-4-yloxycarbonylamino)acetic acid
CID 59130181
tert-butyl N-(3-aminooxyhexyl)carbamate
CID 105491431
dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
CID 130218303
N-(3,3-dimethyl-2-oxobutyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 58062415
2,2-dimethylhexan-3-yl N-methylcarbamate
CID 175749324
bis(1-chlorohexan-3-yl) carbonate
CID 88995884
ethane;ethyl heptan-4-yl carbonate
CID 143752690
5-iodo-2,2-dimethyloctan-3-one
CID 22934188

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate?
The IUPAC name of heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate (CID 59130135) is heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate.
What is the SMILES notation for heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate?
The canonical SMILES for heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate is CCCC(CCC)OC(=O)NCC(=O)C(C)(C)C.
What is the InChIKey of heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate?
The InChIKey is CRLYKLCCDRKPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-6-8-11(9-7-2)18-13(17)15-10-12(16)14(3,4)5/h11H,6-10H2,1-5H3,(H,15,17).
What are the key properties of heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate?
heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate has a molecular weight of 257.37 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl N-(3,3-dimethyl-2-oxobutyl)carbamate is sourced from PubChem (CID 59130135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).