4-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C20H38N2O4 — CID 157422717

IUPAC4-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)NC1CCC(C(=O)O)CC1.CC(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/2C10H19NO2/c2*1-7(2)11-9-5-3-8(4-6-9)10(12)13/h2*7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyBPPDGJQIIZROFX-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.26
Rot. Bonds6

About 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid

4-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 157422717) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID157422717
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Name4-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)NC1CCC(C(=O)O)CC1.CC(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/2C10H19NO2/c2*1-7(2)11-9-5-3-8(4-6-9)10(12)13/h2*7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyBPPDGJQIIZROFX-UHFFFAOYSA-N
XLogP3.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 157422717) is 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid is CC(C)NC1CCC(C(=O)O)CC1.CC(C)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BPPDGJQIIZROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19NO2/c2*1-7(2)11-9-5-3-8(4-6-9)10(12)13/h2*7-9,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
4-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 370.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157422717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).