tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate

C16H17BrClNO2 — CID 139335585

IUPACtert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C#Cc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C16H17BrClNO2/c1-15(2,3)21-14(20)19-16(8-9-16)7-6-11-4-5-13(18)12(17)10-11/h4-5,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyMXODOXBDQISKDU-UHFFFAOYSA-N
MW370.67 g/mol
LogP4.51
Rot. Bonds1

About tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate

tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate (PubChem CID 139335585) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate
PubChem CID139335585
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC Nametert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C#Cc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C16H17BrClNO2/c1-15(2,3)21-14(20)19-16(8-9-16)7-6-11-4-5-13(18)12(17)10-11/h4-5,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyMXODOXBDQISKDU-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 66726604
tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate
CID 67957957
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11960999
tert-butyl N-[2-chloro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117117411
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
CID 102730331
tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135339471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate (CID 139335585) is tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C#Cc2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate?
The InChIKey is MXODOXBDQISKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-15(2,3)21-14(20)19-16(8-9-16)7-6-11-4-5-13(18)12(17)10-11/h4-5,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate?
tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate has a molecular weight of 370.67 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate is sourced from PubChem (CID 139335585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).