1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid

C17H31NO3 — CID 43578366

IUPAC1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCCCCC(C)NC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C17H31NO3/c1-3-4-7-10-14(2)18-15(19)13-17(16(20)21)11-8-5-6-9-12-17/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMAOBKBOYVIRJGU-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.89
Rot. Bonds8

About 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 43578366) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID43578366
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCCCCC(C)NC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C17H31NO3/c1-3-4-7-10-14(2)18-15(19)13-17(16(20)21)11-8-5-6-9-12-17/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMAOBKBOYVIRJGU-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 43578366) is 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid is CCCCCC(C)NC(=O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is MAOBKBOYVIRJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-4-7-10-14(2)18-15(19)13-17(16(20)21)11-8-5-6-9-12-17/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43578366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).