tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid

C12H20N2O3 — CID 66936545

IUPACtert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid
SMILESCN1CC=CC[C@H](N(C(=O)O)C(C)(C)C)C1=O
InChIInChI=1S/C12H20N2O3/c1-12(2,3)14(11(16)17)9-7-5-6-8-13(4)10(9)15/h5-6,9H,7-8H2,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyLIPNLLXZCWIEGJ-VIFPVBQESA-N
MW240.30 g/mol
LogP1.55
Rot. Bonds1

About tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid

tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid (PubChem CID 66936545) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid
PubChem CID66936545
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid
SMILESCN1CC=CC[C@H](N(C(=O)O)C(C)(C)C)C1=O
InChIInChI=1S/C12H20N2O3/c1-12(2,3)14(11(16)17)9-7-5-6-8-13(4)10(9)15/h5-6,9H,7-8H2,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyLIPNLLXZCWIEGJ-VIFPVBQESA-N
XLogP1.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid 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

(5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid
CID 66879516
N-[(6S)-1-tert-butyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-1-ium-6-yl]carbamate
CID 68445534
1,1-dimethylethyl[(3S)-1-methyl-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-yl]carbamate
CID 86676988
tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
CID 87210433
(1-Amino-1-oxopent-4-en-2-yl)-tert-butylcarbamic acid
CID 87627536
[(6S)-1-tert-butyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-1-ium-6-yl]carbamic acid
CID 68445535

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid?
The IUPAC name of tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid (CID 66936545) is tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid is CN1CC=CC[C@H](N(C(=O)O)C(C)(C)C)C1=O.
What is the InChIKey of tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid?
The InChIKey is LIPNLLXZCWIEGJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)14(11(16)17)9-7-5-6-8-13(4)10(9)15/h5-6,9H,7-8H2,1-4H3,(H,16,17)/t9-/m0/s1.
What are the key properties of tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid?
tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid has a molecular weight of 240.30 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid is sourced from PubChem (CID 66936545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).