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

C36H44BrClN2O4 — CID 69401399

IUPACtert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC1c1cccc(-c2cccc(Cl)c2)c1.CC(C)(C)OC(=O)NCC1CC1c1cccc(Br)c1
InChIInChI=1S/C21H24ClNO2.C15H20BrNO2/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;1-15(2,3)19-14(18)17-9-11-8-13(11)10-5-4-6-12(16)7-10/h4-11,17,19H,12-13H2,1-3H3,(H,23,24);4-7,11,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyKMYQMYNAFGQKPN-UHFFFAOYSA-N
MW684.12 g/mol
LogP9.71
Rot. Bonds7

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

tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate (PubChem CID 69401399) has the molecular formula C36H44BrClN2O4 and a molecular weight of 684.12 g/mol. Its IUPAC name is tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
PubChem CID69401399
Molecular FormulaC36H44BrClN2O4
Molecular Weight684.12 g/mol
Exact Mass682.22
IUPAC Nametert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC1c1cccc(-c2cccc(Cl)c2)c1.CC(C)(C)OC(=O)NCC1CC1c1cccc(Br)c1
InChIInChI=1S/C21H24ClNO2.C15H20BrNO2/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;1-15(2,3)19-14(18)17-9-11-8-13(11)10-5-4-6-12(16)7-10/h4-11,17,19H,12-13H2,1-3H3,(H,23,24);4-7,11,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyKMYQMYNAFGQKPN-UHFFFAOYSA-N
XLogP9.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.12
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68923896
N-chloro-1-[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methanamine
CID 89161858
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-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
CID 57366582
tert-butyl N-[[2-[(3-chlorophenyl)methylamino]cyclohexyl]methyl]carbamate
CID 113242210
1-[(1R,2S)-2-(3-bromophenyl)cyclopropyl]-N-methylmethanamine
CID 94558337
1-[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-N-methylmethanamine
CID 94558340
tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
CID 144599522
tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 69412013
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate (CID 69401399) is tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CC1c1cccc(-c2cccc(Cl)c2)c1.CC(C)(C)OC(=O)NCC1CC1c1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate?
The InChIKey is KMYQMYNAFGQKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2.C15H20BrNO2/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;1-15(2,3)19-14(18)17-9-11-8-13(11)10-5-4-6-12(16)7-10/h4-11,17,19H,12-13H2,1-3H3,(H,23,24);4-7,11,13H,8-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate has a molecular weight of 684.12 g/mol, XLogP of 9.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 69401399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).