benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate

C16H19BrN2O4 — CID 135025990

IUPACbenzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate
SMILESCC[C@@H](Br)[C@@H](NC(=O)OCc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C16H19BrN2O4/c1-2-12(17)15(19-13(20)8-9-14(19)21)18-16(22)23-10-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,18,22)/t12-,15+/m1/s1
InChIKeyGXDSGAFITABAFX-DOMZBBRYSA-N
MW383.24 g/mol
LogP2.56
Rot. Bonds6

About benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate

benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate (PubChem CID 135025990) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate
PubChem CID135025990
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Namebenzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate
SMILESCC[C@@H](Br)[C@@H](NC(=O)OCc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C16H19BrN2O4/c1-2-12(17)15(19-13(20)8-9-14(19)21)18-16(22)23-10-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,18,22)/t12-,15+/m1/s1
InChIKeyGXDSGAFITABAFX-DOMZBBRYSA-N
XLogP2.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) [(2R)-2-(phenylmethoxycarbonylamino)butyl] carbonate
CID 88793876
ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate
CID 102489557
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
benzyl N-[(1S)-1-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-3-methylbutyl]carbamate
CID 135802805
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
benzyl N-(2-oxo-1-propan-2-yl-3,4-dihydroquinolin-6-yl)carbamate
CID 54242778
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate (CID 135025990) is benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate is CC[C@@H](Br)[C@@H](NC(=O)OCc1ccccc1)N1C(=O)CCC1=O.
What is the InChIKey of benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate?
The InChIKey is GXDSGAFITABAFX-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-2-12(17)15(19-13(20)8-9-14(19)21)18-16(22)23-10-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,18,22)/t12-,15+/m1/s1.
What are the key properties of benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate?
benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate has a molecular weight of 383.24 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)butyl]carbamate is sourced from PubChem (CID 135025990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).