3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid

C11H19NO4 — CID 63044385

IUPAC3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)OC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H19NO4/c1-7(2)16-11(15)12-9-5-3-4-8(6-9)10(13)14/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyUPBWNDTYQOWBSI-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.76
Rot. Bonds3

About 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid

3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 63044385) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
PubChem CID63044385
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)OC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H19NO4/c1-7(2)16-11(15)12-9-5-3-4-8(6-9)10(13)14/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyUPBWNDTYQOWBSI-UHFFFAOYSA-N
XLogP1.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl N-cyclooctylcarbamate
CID 116653938
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190
(1R)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 59877468
3-[[1-cyclopropylethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63044100
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044400
3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 104881579
3-[(2-amino-4-methylpentanoyl)amino]cyclohexane-1-carboxylic acid
CID 55147492
3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 114873705
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid
CID 67863666
3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
CID 63042024
3-(cyclobutylamino)cyclohexane-1-carboxylic acid
CID 65066192

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid (CID 63044385) is 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid is CC(C)OC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is UPBWNDTYQOWBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(2)16-11(15)12-9-5-3-4-8(6-9)10(13)14/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid?
3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).