tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

C15H21N3O3 — CID 59773526

IUPACtert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-11-9-18(4)12-8-6-5-7-10(12)16-13(11)19/h5-8,11H,9H2,1-4H3,(H,16,19)(H,17,20)/t11-/m1/s1
InChIKeyMPNLQKVSCAXVPD-LLVKDONJSA-N
MW291.35 g/mol
LogP1.97
Rot. Bonds1

About tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 59773526) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
PubChem CID59773526
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-11-9-18(4)12-8-6-5-7-10(12)16-13(11)19/h5-8,11H,9H2,1-4H3,(H,16,19)(H,17,20)/t11-/m1/s1
InChIKeyMPNLQKVSCAXVPD-LLVKDONJSA-N
XLogP1.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201916
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201582
tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 118076962
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
(2R)-3-(2-amino-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bromomethylcyclopropane;tert-butyl N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate;tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 158950060
(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
CID 90917131
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 122531386
tert-butyl N-[1-methyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (CID 59773526) is tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is CN1C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccccc21.
What is the InChIKey of tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is MPNLQKVSCAXVPD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-11-9-18(4)12-8-6-5-7-10(12)16-13(11)19/h5-8,11H,9H2,1-4H3,(H,16,19)(H,17,20)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 59773526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).