cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C14H25NO4 — CID 93469209

IUPACcis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H25NO4/c1-10(2)15(8-5-9-16)13(17)11-6-3-4-7-12(11)14(18)19/h10-12,16H,3-9H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyPJPLJBLZEXXODZ-NEPJUHHUSA-N
MW271.36 g/mol
LogP1.50
Rot. Bonds6

About cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 93469209) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID93469209
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namecis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H25NO4/c1-10(2)15(8-5-9-16)13(17)11-6-3-4-7-12(11)14(18)19/h10-12,16H,3-9H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyPJPLJBLZEXXODZ-NEPJUHHUSA-N
XLogP1.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 54916898
N-(3-hydroxypropyl)-N-propan-2-ylcyclooctanecarboxamide
CID 65023347
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 63715988
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
2-[propan-2-yl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978411
N-(3-chloropropyl)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 107183830
(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962022
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719573
3-cyclohexyl-1-(3-hydroxypropyl)-1-propan-2-ylurea
CID 54916723
4-(aminomethyl)-N-(3-hydroxypropyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 62806942
2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 79490717
2-[cyclohexyl(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978364

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 93469209) is cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)N(CCCO)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PJPLJBLZEXXODZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)15(8-5-9-16)13(17)11-6-3-4-7-12(11)14(18)19/h10-12,16H,3-9H2,1-2H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 93469209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).