tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate

C16H23NO2 — CID 178006436

IUPACtert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1CCc1ccccc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)17-14-11-13(14)10-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyMKJDGBYAGOTAKI-KBPBESRZSA-N
MW261.37 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate

tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate (PubChem CID 178006436) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
PubChem CID178006436
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1CCc1ccccc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)17-14-11-13(14)10-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyMKJDGBYAGOTAKI-KBPBESRZSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[5-(benzylamino)-2-methylcyclohexyl]carbamate
CID 68550371
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[(2R,3S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]carbamate
CID 99723977
methyl N-[4-(2-phenylethyl)piperidin-3-yl]carbamate
CID 174765782
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate (CID 178006436) is tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H]1CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate?
The InChIKey is MKJDGBYAGOTAKI-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)19-15(18)17-14-11-13(14)10-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,17,18)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate?
tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate has a molecular weight of 261.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate is sourced from PubChem (CID 178006436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).