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

C12H19N2O3- — CID 86676988

IUPACN-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate
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)/p-1/t9-/m0/s1
InChIKeyLIPNLLXZCWIEGJ-VIFPVBQESA-M
MW239.29 g/mol
LogP0.22
Rot. Bonds1

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

N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate (PubChem CID 86676988) has the molecular formula C12H19N2O3- and a molecular weight of 239.29 g/mol. Its IUPAC name is N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate
PubChem CID86676988
Molecular FormulaC12H19N2O3-
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC NameN-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate
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)/p-1/t9-/m0/s1
InChIKeyLIPNLLXZCWIEGJ-VIFPVBQESA-M
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate (CID 86676988) is N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate is CN1CC=CC[C@H](N(C(=O)[O-])C(C)(C)C)C1=O.
What is the InChIKey of N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate?
The InChIKey is LIPNLLXZCWIEGJ-VIFPVBQESA-M. 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)/p-1/t9-/m0/s1.
What are the key properties of N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate?
N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate has a molecular weight of 239.29 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate is sourced from PubChem (CID 86676988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).