tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate

C18H22ClN3O4 — CID 123859125

IUPACtert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)c(Cl)c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C18H22ClN3O4/c1-17(2,3)26-16(25)21-13(15(24)22-18(10-20)6-7-18)9-11-4-5-14(23)12(19)8-11/h4-5,8,13,23H,6-7,9H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyJRKSTVVSOXAAOF-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 123859125) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID123859125
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Nametert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)c(Cl)c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C18H22ClN3O4/c1-17(2,3)26-16(25)21-13(15(24)22-18(10-20)6-7-18)9-11-4-5-14(23)12(19)8-11/h4-5,8,13,23H,6-7,9H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyJRKSTVVSOXAAOF-UHFFFAOYSA-N
XLogP2.65
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 129164758
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide
CID 129164668
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
methyl 3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162522586
tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate
CID 129164747
tert-butyl N-[3-(3,4-dimethoxyphenyl)-1-[[1-(methylcarbamoyl)cyclopentyl]amino]-1-oxopropan-2-yl]carbamate
CID 167986929
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
methyl (2R)-3-(3-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129196913
3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 129164755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate (CID 123859125) is tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(O)c(Cl)c1)C(=O)NC1(C#N)CC1.
What is the InChIKey of tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JRKSTVVSOXAAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-17(2,3)26-16(25)21-13(15(24)22-18(10-20)6-7-18)9-11-4-5-14(23)12(19)8-11/h4-5,8,13,23H,6-7,9H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 379.84 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123859125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).