tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate

C21H24ClNO2 — CID 68923896

IUPACtert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC1c1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C21H24ClNO2/c1-21(2,3)25-20(24)23-13-17-12-19(17)16-8-4-6-14(10-16)15-7-5-9-18(22)11-15/h4-11,17,19H,12-13H2,1-3H3,(H,23,24)
InChIKeyFPSUNSASYWJVTM-UHFFFAOYSA-N
MW357.88 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate (PubChem CID 68923896) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
PubChem CID68923896
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Nametert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC1c1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C21H24ClNO2/c1-21(2,3)25-20(24)23-13-17-12-19(17)16-8-4-6-14(10-16)15-7-5-9-18(22)11-15/h4-11,17,19H,12-13H2,1-3H3,(H,23,24)
InChIKeyFPSUNSASYWJVTM-UHFFFAOYSA-N
XLogP5.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 69401399
N-chloro-1-[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methanamine
CID 89161858
tert-butyl N-[[2-[(3-chlorophenyl)methylamino]cyclohexyl]methyl]carbamate
CID 113242210
cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 102520338
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[4-(furan-2-yl)phenyl]cyclopropyl]methyl]carbamate
CID 69400908
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate (CID 68923896) is tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CC1c1cccc(-c2cccc(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate?
The InChIKey is FPSUNSASYWJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-21(2,3)25-20(24)23-13-17-12-19(17)16-8-4-6-14(10-16)15-7-5-9-18(22)11-15/h4-11,17,19H,12-13H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate has a molecular weight of 357.88 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 68923896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).