tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate

C17H21Cl2NO3 — CID 76647755

IUPACtert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate
SMILESCC(=O)C1CC1(CNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NO3/c1-10(21)12-8-17(12,9-20-15(22)23-16(2,3)4)11-5-6-13(18)14(19)7-11/h5-7,12H,8-9H2,1-4H3,(H,20,22)
InChIKeyNPMWPYOJAAFYOF-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate

tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate (PubChem CID 76647755) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate
PubChem CID76647755
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Nametert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate
SMILESCC(=O)C1CC1(CNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NO3/c1-10(21)12-8-17(12,9-20-15(22)23-16(2,3)4)11-5-6-13(18)14(19)7-11/h5-7,12H,8-9H2,1-4H3,(H,20,22)
InChIKeyNPMWPYOJAAFYOF-UHFFFAOYSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(3,4-dichlorophenyl)-2-hydroxypropyl]carbamate
CID 57032280
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375
tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 91226861
tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
CID 80559110
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[[(1R,2S)-2-(hydroxymethyl)-1-methylcyclopropyl]methyl]carbamate
CID 121388239
tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate
CID 71011128
tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate
CID 162414764
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
tert-butyl N-[2-chloro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117117411
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate (CID 76647755) is tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate is CC(=O)C1CC1(CNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate?
The InChIKey is NPMWPYOJAAFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-10(21)12-8-17(12,9-20-15(22)23-16(2,3)4)11-5-6-13(18)14(19)7-11/h5-7,12H,8-9H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate?
tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate has a molecular weight of 358.27 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 76647755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).