tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate

C16H21Cl2NO3 — CID 91226861

IUPACtert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(c1ccc(Cl)c(Cl)c1)C1CC1
InChIInChI=1S/C16H21Cl2NO3/c1-15(2,3)22-14(21)19-16(9-20,10-4-5-10)11-6-7-12(17)13(18)8-11/h6-8,10,20H,4-5,9H2,1-3H3,(H,19,21)
InChIKeyCPAGOJVJCXIKII-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 91226861) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate
PubChem CID91226861
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Nametert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(c1ccc(Cl)c(Cl)c1)C1CC1
InChIInChI=1S/C16H21Cl2NO3/c1-15(2,3)22-14(21)19-16(9-20,10-4-5-10)11-6-7-12(17)13(18)8-11/h6-8,10,20H,4-5,9H2,1-3H3,(H,19,21)
InChIKeyCPAGOJVJCXIKII-UHFFFAOYSA-N
XLogP4.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 165141631
tert-butyl N-[2-(3,4-dichlorophenyl)-2-hydroxypropyl]carbamate
CID 57032280
tert-butyl N-[(2R)-1-[[2-(3,4-dichlorophenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 52805538
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)propanoic acid
CID 61001713
ethyl (1E)-2-(3,4-dichlorophenyl)-2-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]propanehydrazonate
CID 71594085
tert-butyl N-[1-hydroxy-2-(4-hydroxyphenyl)propan-2-yl]carbamate
CID 70199501
tert-butyl N-(2-cyclopropyl-1-oxopropan-2-yl)carbamate
CID 84723535
tert-butyl N-[[2-acetyl-1-(3,4-dichlorophenyl)cyclopropyl]methyl]carbamate
CID 76647755
2-cyclopentyl-2-(3,4-dichlorophenyl)propanoic acid
CID 67957962
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
CID 80559110
ethyl (2S)-2-(2-chloro-3-hydroxy-4-pyridinyl)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122502995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate (CID 91226861) is tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)(c1ccc(Cl)c(Cl)c1)C1CC1.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is CPAGOJVJCXIKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-15(2,3)22-14(21)19-16(9-20,10-4-5-10)11-6-7-12(17)13(18)8-11/h6-8,10,20H,4-5,9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 346.25 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-1-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 91226861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).