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

C22H32N2O3 — CID 10595468

IUPACtert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C22H32N2O3/c1-7-18(23-20(26)27-21(4,5)6)17-15-22(17,16-13-11-10-12-14-16)19(25)24(8-2)9-3/h7,10-14,17-18H,1,8-9,15H2,2-6H3,(H,23,26)/t17-,18-,22+/m0/s1
InChIKeyIEXYGNAWFJDIJN-NPPFBWRTSA-N
MW372.51 g/mol
LogP3.89
Rot. Bonds7

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

tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate (PubChem CID 10595468) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate
PubChem CID10595468
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nametert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C22H32N2O3/c1-7-18(23-20(26)27-21(4,5)6)17-15-22(17,16-13-11-10-12-14-16)19(25)24(8-2)9-3/h7,10-14,17-18H,1,8-9,15H2,2-6H3,(H,23,26)/t17-,18-,22+/m0/s1
InChIKeyIEXYGNAWFJDIJN-NPPFBWRTSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]-3-hydroxypropyl]carbamate
CID 10916158
cis-(1R,2S)-N,N-diethyl-2-[(1S)-1-hydroxypropyl]-1-phenylcyclopropane-1-carboxamide
CID 10564350
cis-(1S,2R)-2-[(1R)-1-aminoethyl]-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 11032641
cis-(1S,2R)-N,N,2-triethyl-1-phenylcyclopropane-1-carboxamide
CID 58535208
cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide chloride
CID 154730551
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-[(2S)-4-[ethyl(pyrrolidin-1-yl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69429344
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate
CID 69201291
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate
CID 25173688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate (CID 10595468) is tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate is C=C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate?
The InChIKey is IEXYGNAWFJDIJN-NPPFBWRTSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-7-18(23-20(26)27-21(4,5)6)17-15-22(17,16-13-11-10-12-14-16)19(25)24(8-2)9-3/h7,10-14,17-18H,1,8-9,15H2,2-6H3,(H,23,26)/t17-,18-,22+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate?
tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate has a molecular weight of 372.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(1R,2S)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]prop-2-enyl]carbamate is sourced from PubChem (CID 10595468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).