tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate

C28H36Br2N2O4 — CID 172878388

IUPACtert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(Br)cc1.CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/2C14H18BrNO2/c2*1-14(2,3)18-13(17)16-12-8-11(12)9-4-6-10(15)7-5-9/h2*4-7,11-12H,8H2,1-3H3,(H,16,17)/t2*11-,12+/m10/s1
InChIKeyBUQXRZRNEUMDGD-FBVLPHPLSA-N
MW624.41 g/mol
LogP7.66
Rot. Bonds4

About tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate

tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate (PubChem CID 172878388) has the molecular formula C28H36Br2N2O4 and a molecular weight of 624.41 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
PubChem CID172878388
Molecular FormulaC28H36Br2N2O4
Molecular Weight624.41 g/mol
Exact Mass622.10
IUPAC Nametert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(Br)cc1.CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/2C14H18BrNO2/c2*1-14(2,3)18-13(17)16-12-8-11(12)9-4-6-10(15)7-5-9/h2*4-7,11-12H,8H2,1-3H3,(H,16,17)/t2*11-,12+/m10/s1
InChIKeyBUQXRZRNEUMDGD-FBVLPHPLSA-N
XLogP7.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.41
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
CID 134350510
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate (CID 172878388) is tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(Br)cc1.CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate?
The InChIKey is BUQXRZRNEUMDGD-FBVLPHPLSA-N. The full InChI is InChI=1S/2C14H18BrNO2/c2*1-14(2,3)18-13(17)16-12-8-11(12)9-4-6-10(15)7-5-9/h2*4-7,11-12H,8H2,1-3H3,(H,16,17)/t2*11-,12+/m10/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate?
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate has a molecular weight of 624.41 g/mol, XLogP of 7.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate is sourced from PubChem (CID 172878388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).