tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

C16H24N2O2 — CID 95757305

IUPACtert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
SMILESCc1cccc2c1CN(C(=O)OC(C)(C)C)[C@@H](C)CN2
InChIInChI=1S/C16H24N2O2/c1-11-7-6-8-14-13(11)10-18(12(2)9-17-14)15(19)20-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3/t12-/m0/s1
InChIKeyIWNBBUBIFSJTLY-LBPRGKRZSA-N
MW276.38 g/mol
LogP3.55
Rot. Bonds

About tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate (PubChem CID 95757305) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
PubChem CID95757305
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
SMILESCc1cccc2c1CN(C(=O)OC(C)(C)C)[C@@H](C)CN2
InChIInChI=1S/C16H24N2O2/c1-11-7-6-8-14-13(11)10-18(12(2)9-17-14)15(19)20-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3/t12-/m0/s1
InChIKeyIWNBBUBIFSJTLY-LBPRGKRZSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757300
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 7-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 142416957
tert-butyl 2-methylpiperazine-1-carboxylate;pyridine-2-carboxylic acid
CID 174852709
tert-butyl (6S)-6-methyl-3-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 155131416
tert-butyl 5-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84633187
tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate
CID 175474929
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate (CID 95757305) is tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate is Cc1cccc2c1CN(C(=O)OC(C)(C)C)[C@@H](C)CN2.
What is the InChIKey of tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The InChIKey is IWNBBUBIFSJTLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-7-6-8-14-13(11)10-18(12(2)9-17-14)15(19)20-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 95757305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).