tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate

C20H28ClFN2O2 — CID 170305898

IUPACtert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate
SMILESC=CCCN(CCNC(=O)OC(C)(C)C)C1(c2cccc(Cl)c2F)CC1
InChIInChI=1S/C20H28ClFN2O2/c1-5-6-13-24(14-12-23-18(25)26-19(2,3)4)20(10-11-20)15-8-7-9-16(21)17(15)22/h5,7-9H,1,6,10-14H2,2-4H3,(H,23,25)
InChIKeyNRMRYRGMCAQWCX-UHFFFAOYSA-N
MW382.91 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate

tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate (PubChem CID 170305898) has the molecular formula C20H28ClFN2O2 and a molecular weight of 382.91 g/mol. Its IUPAC name is tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate
PubChem CID170305898
Molecular FormulaC20H28ClFN2O2
Molecular Weight382.91 g/mol
Exact Mass382.18
IUPAC Nametert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate
SMILESC=CCCN(CCNC(=O)OC(C)(C)C)C1(c2cccc(Cl)c2F)CC1
InChIInChI=1S/C20H28ClFN2O2/c1-5-6-13-24(14-12-23-18(25)26-19(2,3)4)20(10-11-20)15-8-7-9-16(21)17(15)22/h5,7-9H,1,6,10-14H2,2-4H3,(H,23,25)
InChIKeyNRMRYRGMCAQWCX-UHFFFAOYSA-N
XLogP4.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
CID 169245521
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tert-butyl N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]carbamate
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tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
tert-butyl N-[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103761977
tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
CID 170490150
tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 113054791
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[[2-(2-chlorophenyl)pyrrolidin-2-yl]methyl]carbamate
CID 115059198
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate (CID 170305898) is tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate is C=CCCN(CCNC(=O)OC(C)(C)C)C1(c2cccc(Cl)c2F)CC1.
What is the InChIKey of tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate?
The InChIKey is NRMRYRGMCAQWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O2/c1-5-6-13-24(14-12-23-18(25)26-19(2,3)4)20(10-11-20)15-8-7-9-16(21)17(15)22/h5,7-9H,1,6,10-14H2,2-4H3,(H,23,25).
What are the key properties of tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate?
tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate has a molecular weight of 382.91 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate is sourced from PubChem (CID 170305898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).