tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate

C14H25NO3 — CID 96581062

IUPACtert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
SMILESCC(=O)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-11(16)10-12-8-6-5-7-9-15(12)13(17)18-14(2,3)4/h12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyNLHIPSZYECZQEE-LBPRGKRZSA-N
MW255.36 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate

tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate (PubChem CID 96581062) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
PubChem CID96581062
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
SMILESCC(=O)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-11(16)10-12-8-6-5-7-9-15(12)13(17)18-14(2,3)4/h12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyNLHIPSZYECZQEE-LBPRGKRZSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-(2-hydrazinyl-2-oxoethyl)piperidine-1-carboxylate
CID 126582665
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
tert-butyl 2-[(1-aminocyclobutyl)methyl]piperidine-1-carboxylate
CID 115071790
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate (CID 96581062) is tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate is CC(=O)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate?
The InChIKey is NLHIPSZYECZQEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(16)10-12-8-6-5-7-9-15(12)13(17)18-14(2,3)4/h12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate?
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate is sourced from PubChem (CID 96581062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).