tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate

C18H23ClN2O3 — CID 168982432

IUPACtert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)c1cccc(Cl)c1)C1(CC#N)CC1
InChIInChI=1S/C18H23ClN2O3/c1-17(2,3)24-16(23)21(18(7-8-18)9-10-20)12-15(22)13-5-4-6-14(19)11-13/h4-6,11,15,22H,7-9,12H2,1-3H3
InChIKeyFKSBRLXGIGPAQF-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate

tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate (PubChem CID 168982432) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate
PubChem CID168982432
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Nametert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)c1cccc(Cl)c1)C1(CC#N)CC1
InChIInChI=1S/C18H23ClN2O3/c1-17(2,3)24-16(23)21(18(7-8-18)9-10-20)12-15(22)13-5-4-6-14(19)11-13/h4-6,11,15,22H,7-9,12H2,1-3H3
InChIKeyFKSBRLXGIGPAQF-UHFFFAOYSA-N
XLogP4.06
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N-[1-(isocyanomethyl)cyclopropyl]carbamate
CID 176805538
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370
methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate
CID 111757433
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
CID 91212018
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732
ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate
CID 69058251
tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 24823788
tert-butyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]anilino]phenoxy]acetate
CID 24823792

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate (CID 168982432) is tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N(CC(O)c1cccc(Cl)c1)C1(CC#N)CC1.
What is the InChIKey of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate?
The InChIKey is FKSBRLXGIGPAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-17(2,3)24-16(23)21(18(7-8-18)9-10-20)12-15(22)13-5-4-6-14(19)11-13/h4-6,11,15,22H,7-9,12H2,1-3H3.
What are the key properties of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate?
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate has a molecular weight of 350.85 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate is sourced from PubChem (CID 168982432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).