(1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid

C16H30N2O4 — CID 175741897

IUPAC(1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid
SMILESCC1(NC(=O)O)CCCCC1.CC1(OC(N)=O)CCCCC1
InChIInChI=1S/2C8H15NO2/c1-8(11-7(9)10)5-3-2-4-6-8;1-8(9-7(10)11)5-3-2-4-6-8/h2-6H2,1H3,(H2,9,10);9H,2-6H2,1H3,(H,10,11)
InChIKeyYVAKMFJTLOSDNO-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.78
Rot. Bonds2

About (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid

(1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid (PubChem CID 175741897) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid.

Molecular Properties

Compound Name(1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid
PubChem CID175741897
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name(1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid
SMILESCC1(NC(=O)O)CCCCC1.CC1(OC(N)=O)CCCCC1
InChIInChI=1S/2C8H15NO2/c1-8(11-7(9)10)5-3-2-4-6-8;1-8(9-7(10)11)5-3-2-4-6-8/h2-6H2,1H3,(H2,9,10);9H,2-6H2,1H3,(H,10,11)
InChIKeyYVAKMFJTLOSDNO-UHFFFAOYSA-N
XLogP3.78
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

bis(1-methylcyclohexyl) oxalate
CID 154101354
1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate
CID 18731139
methyl (1-methylcycloheptyl) carbonate
CID 172553116
(4-methyloxan-4-yl) carbamate
CID 141404618
2-[(1-methylcyclopentyl)amino]-2-oxoacetic acid
CID 64687877
(4-amino-1-methylcyclohexyl) carbamate
CID 70612283
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
3-amino-3-hydroxyimino-2-methyl-N-(1-methylcyclohexyl)propanamide
CID 76927375
cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114092184
3-methyl-4-(1-methylcyclopentyl)oxy-4-oxobutanoic acid
CID 155669879
bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386864
(1-methylcyclohexyl) N-[2-[(1-methylcyclohexyl)oxycarbonylamino]ethyl]carbamate
CID 59584170

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid?
The IUPAC name of (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid (CID 175741897) is (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid.
What is the SMILES notation for (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid?
The canonical SMILES for (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid is CC1(NC(=O)O)CCCCC1.CC1(OC(N)=O)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid?
The InChIKey is YVAKMFJTLOSDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15NO2/c1-8(11-7(9)10)5-3-2-4-6-8;1-8(9-7(10)11)5-3-2-4-6-8/h2-6H2,1H3,(H2,9,10);9H,2-6H2,1H3,(H,10,11).
What are the key properties of (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid?
(1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid has a molecular weight of 314.43 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) carbamate;(1-methylcyclohexyl)carbamic acid is sourced from PubChem (CID 175741897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).