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

C21H25NO3 — CID 101043563

IUPACtert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-19-13-18(19)16-9-11-17(12-10-16)24-14-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyKJRNXFVJPCQLFL-MOPGFXCFSA-N
MW339.44 g/mol
LogP4.65
Rot. Bonds5

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

tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate (PubChem CID 101043563) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
PubChem CID101043563
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-19-13-18(19)16-9-11-17(12-10-16)24-14-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyKJRNXFVJPCQLFL-MOPGFXCFSA-N
XLogP4.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 142717274
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 67647320
tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
CID 134350510
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
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-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
2-[[(1S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]acetamide
CID 70907298
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate (CID 101043563) is tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate?
The InChIKey is KJRNXFVJPCQLFL-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-19-13-18(19)16-9-11-17(12-10-16)24-14-15-7-5-4-6-8-15/h4-12,18-19H,13-14H2,1-3H3,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate?
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate is sourced from PubChem (CID 101043563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).