1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid

C18H31NO4 — CID 103857628

IUPAC1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCCC1(C(=O)O)N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C18H31NO4/c1-12(2)14-8-6-7-11-18(14,15(20)21)19(13-9-10-13)16(22)23-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21)
InChIKeyJOQMRCJROZSZDI-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.06
Rot. Bonds4

About 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid

1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 103857628) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID103857628
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCCC1(C(=O)O)N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C18H31NO4/c1-12(2)14-8-6-7-11-18(14,15(20)21)19(13-9-10-13)16(22)23-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21)
InChIKeyJOQMRCJROZSZDI-UHFFFAOYSA-N
XLogP4.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethylcyclopentane-1-carboxylic acid
CID 64515227
chloromethyl 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 165439687
4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166513792
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245582
tert-butyl N-[2-(1-cyclopentylethylamino)ethyl]-N-cyclopropylcarbamate
CID 107246341
1-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]cyclopropane-1-carboxylic acid
CID 84812701
tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245646
tert-butyl N-cyclohexyl-N-[(2R)-1-oxopropan-2-yl]carbamate
CID 140993360
1-(2-hydroxyethoxy)-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 103377621
2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 103857628) is 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCCCC1(C(=O)O)N(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is JOQMRCJROZSZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-12(2)14-8-6-7-11-18(14,15(20)21)19(13-9-10-13)16(22)23-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,21).
What are the key properties of 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid?
1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 103857628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).