tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate

C20H26Cl2N2O3 — CID 172836802

IUPACtert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC(C2CC2)C1
InChIInChI=1S/C20H26Cl2N2O3/c1-20(2,3)27-19(26)23-17(8-13-6-7-15(21)9-16(13)22)18(25)24-10-14(11-24)12-4-5-12/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeyWGILBZCWVPYTFO-QGZVFWFLSA-N
MW413.35 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 172836802) has the molecular formula C20H26Cl2N2O3 and a molecular weight of 413.35 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID172836802
Molecular FormulaC20H26Cl2N2O3
Molecular Weight413.35 g/mol
Exact Mass412.13
IUPAC Nametert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC(C2CC2)C1
InChIInChI=1S/C20H26Cl2N2O3/c1-20(2,3)27-19(26)23-17(8-13-6-7-15(21)9-16(13)22)18(25)24-10-14(11-24)12-4-5-12/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeyWGILBZCWVPYTFO-QGZVFWFLSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-2-yl]carbamate
CID 69237558
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 142918368
[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate
CID 10439210
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22557135
[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 162587727
tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 70028403
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
tert-butyl N-[3-[(2,4-dichlorophenyl)methylamino]cyclobutyl]carbamate
CID 107238824
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269
methyl (2R)-2-(cyclopentyloxycarbonylamino)-3-(2,4-dichlorophenyl)propanoate
CID 70875789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate (CID 172836802) is tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC(C2CC2)C1.
What is the InChIKey of tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is WGILBZCWVPYTFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26Cl2N2O3/c1-20(2,3)27-19(26)23-17(8-13-6-7-15(21)9-16(13)22)18(25)24-10-14(11-24)12-4-5-12/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3,(H,23,26)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 413.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 172836802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).