1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid

C13H24N2O4 — CID 113426147

IUPAC1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
SMILESCC(CO)N(C)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24N2O4/c1-10(9-16)15(2)12(19)14-13(11(17)18)7-5-3-4-6-8-13/h10,16H,3-9H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyPGVWBWLJSANZGS-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.19
Rot. Bonds4

About 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid

1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 113426147) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID113426147
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
SMILESCC(CO)N(C)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24N2O4/c1-10(9-16)15(2)12(19)14-13(11(17)18)7-5-3-4-6-8-13/h10,16H,3-9H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyPGVWBWLJSANZGS-UHFFFAOYSA-N
XLogP1.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61202704
1-[[1-cyclopropylethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61201945
1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 112662839
1-[[methyl(propyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61196038
1-[[butan-2-yl(methyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61196629
1-[[methyl(2-methylpropyl)carbamoyl]amino]cyclobutane-1-carboxylic acid
CID 81162794
1-[[methyl(pentyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61197210
1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 63228445
1-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 55227355
1-[[ethyl(propyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61195465
1-[[cyclohexylmethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61443760
1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopropane-1-carboxylic acid
CID 112662741

Frequently Asked Questions

What is the IUPAC name of 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid (CID 113426147) is 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid is CC(CO)N(C)C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is PGVWBWLJSANZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10(9-16)15(2)12(19)14-13(11(17)18)7-5-3-4-6-8-13/h10,16H,3-9H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid?
1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 113426147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).