4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid

C16H27NO3 — CID 65094977

IUPAC4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)C1CCCC(C(=O)O)(N(C=O)C2CC2)CC1
InChIInChI=1S/C16H27NO3/c1-15(2,3)12-5-4-9-16(10-8-12,14(19)20)17(11-18)13-6-7-13/h11-13H,4-10H2,1-3H3,(H,19,20)
InChIKeyPRULBMBKUPELOA-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.06
Rot. Bonds4

About 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid

4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 65094977) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid
PubChem CID65094977
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)C1CCCC(C(=O)O)(N(C=O)C2CC2)CC1
InChIInChI=1S/C16H27NO3/c1-15(2,3)12-5-4-9-16(10-8-12,14(19)20)17(11-18)13-6-7-13/h11-13H,4-10H2,1-3H3,(H,19,20)
InChIKeyPRULBMBKUPELOA-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid (CID 65094977) is 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid is CC(C)(C)C1CCCC(C(=O)O)(N(C=O)C2CC2)CC1.
What is the InChIKey of 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is PRULBMBKUPELOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-15(2,3)12-5-4-9-16(10-8-12,14(19)20)17(11-18)13-6-7-13/h11-13H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid?
4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 65094977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).