1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid

C16H29NO4 — CID 64753944

IUPAC1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCC(C)CC1C
InChIInChI=1S/C16H29NO4/c1-7-17(14(20)21-15(4,5)6)16(13(18)19)9-8-11(2)10-12(16)3/h11-12H,7-10H2,1-6H3,(H,18,19)
InChIKeyVWQOQZVTKIASRR-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.52
Rot. Bonds3

About 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid

1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 64753944) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID64753944
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCC(C)CC1C
InChIInChI=1S/C16H29NO4/c1-7-17(14(20)21-15(4,5)6)16(13(18)19)9-8-11(2)10-12(16)3/h11-12H,7-10H2,1-6H3,(H,18,19)
InChIKeyVWQOQZVTKIASRR-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpiperidine-4-carboxylic acid
CID 114500631
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4,4-trimethylcyclopentane-1-carboxylic acid
CID 106663418
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid
CID 103777957
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79857394
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxycyclopentane-1-carboxylic acid
CID 69042568
3-ethyl-1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
CID 64514983
tert-butyl N-ethyl-N-[1-(hydroxymethyl)cyclobutyl]carbamate
CID 171784493
1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid
CID 103439539
tert-butyl N-[1-(2-aminoethyl)cyclopropyl]-N-ethylcarbamate
CID 84692072
5-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 103828221
4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylazepane-4-carboxylic acid
CID 65074907
ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid (CID 64753944) is 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid is CCN(C(=O)OC(C)(C)C)C1(C(=O)O)CCC(C)CC1C.
What is the InChIKey of 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is VWQOQZVTKIASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-17(14(20)21-15(4,5)6)16(13(18)19)9-8-11(2)10-12(16)3/h11-12H,7-10H2,1-6H3,(H,18,19).
What are the key properties of 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid?
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64753944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).