tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate

C22H34N2O4 — CID 10916158

IUPACtert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@H](CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O4/c1-6-24(7-2)19(26)22(16-11-9-8-10-12-16)15-17(22)18(13-14-25)23-20(27)28-21(3,4)5/h8-12,17-18,25H,6-7,13-15H2,1-5H3,(H,23,27)/t17-,18-,22+/m0/s1
InChIKeyYIOPIRPOHVGOHG-NPPFBWRTSA-N
MW390.52 g/mol
LogP3.09
Rot. Bonds8

About tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate

tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate (PubChem CID 10916158) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate
PubChem CID10916158
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@H](CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O4/c1-6-24(7-2)19(26)22(16-11-9-8-10-12-16)15-17(22)18(13-14-25)23-20(27)28-21(3,4)5/h8-12,17-18,25H,6-7,13-15H2,1-5H3,(H,23,27)/t17-,18-,22+/m0/s1
InChIKeyYIOPIRPOHVGOHG-NPPFBWRTSA-N
XLogP3.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate
CID 10595468
cis-(1R,2S)-N,N-diethyl-2-[(1S)-1-hydroxypropyl]-1-phenylcyclopropane-1-carboxamide
CID 10564350
cis-(1S,2R)-2-[(S)-amino(phenyl)methyl]-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 102247196
cis-(1S,2R)-N,N,2-triethyl-1-phenylcyclopropane-1-carboxamide
CID 58535208
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723
cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide chloride
CID 154730551
tert-butyl N-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69429344
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydron;chloride
CID 67108486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
CID 67252878
tert-butyl N-[(1R)-3-hydroxy-1-[methyl(diphenyl)silyl]propyl]carbamate
CID 46221200
tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate
CID 170585101
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate (CID 10916158) is tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate is CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@H](CCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate?
The InChIKey is YIOPIRPOHVGOHG-NPPFBWRTSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-6-24(7-2)19(26)22(16-11-9-8-10-12-16)15-17(22)18(13-14-25)23-20(27)28-21(3,4)5/h8-12,17-18,25H,6-7,13-15H2,1-5H3,(H,23,27)/t17-,18-,22+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate has a molecular weight of 390.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 10916158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).