tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate

C19H27N3O3 — CID 175886009

IUPACtert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CNCC2CCC(c3ccccc3)N2C1=O
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)21-15-12-20-11-14-9-10-16(22(14)17(15)23)13-7-5-4-6-8-13/h4-8,14-16,20H,9-12H2,1-3H3,(H,21,24)
InChIKeyLKBDUKKHIZKQRV-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate

tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate (PubChem CID 175886009) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate
PubChem CID175886009
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CNCC2CCC(c3ccccc3)N2C1=O
InChIInChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)21-15-12-20-11-14-9-10-16(22(14)17(15)23)13-7-5-4-6-8-13/h4-8,14-16,20H,9-12H2,1-3H3,(H,21,24)
InChIKeyLKBDUKKHIZKQRV-UHFFFAOYSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate with MolForge

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Related Compounds

methyl (2S,5R,7S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101343108
tert-butyl N-(2-oxo-5-phenylpiperidin-3-yl)carbamate
CID 123848326
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155170357
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
tert-butyl N-[(5S,8S,10aR)-8-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 167590529
tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 71274909
tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
CID 139885591
tert-butyl N-(4-oxopyrrolidin-3-yl)carbamate
CID 84669461
benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 46930816
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
methyl (1R,3S,6S,8aS)-1-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10716108

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate (CID 175886009) is tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate is CC(C)(C)OC(=O)NC1CNCC2CCC(c3ccccc3)N2C1=O.
What is the InChIKey of tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate?
The InChIKey is LKBDUKKHIZKQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)21-15-12-20-11-14-9-10-16(22(14)17(15)23)13-7-5-4-6-8-13/h4-8,14-16,20H,9-12H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate?
tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate has a molecular weight of 345.44 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-oxo-7-phenyl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-4-yl)carbamate is sourced from PubChem (CID 175886009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).