tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate

C17H26ClNO3 — CID 59364370

IUPACtert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCC(O)c1cccc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClNO3/c1-12(2)19(16(21)22-17(3,4)5)10-9-15(20)13-7-6-8-14(18)11-13/h6-8,11-12,15,20H,9-10H2,1-5H3
InChIKeyGJYIARCBFVVTDD-UHFFFAOYSA-N
MW327.85 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate (PubChem CID 59364370) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
PubChem CID59364370
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Nametert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCC(O)c1cccc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26ClNO3/c1-12(2)19(16(21)22-17(3,4)5)10-9-15(20)13-7-6-8-14(18)11-13/h6-8,11-12,15,20H,9-10H2,1-5H3
InChIKeyGJYIARCBFVVTDD-UHFFFAOYSA-N
XLogP4.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-[2,2-dimethylpropyl(methyl)amino]propan-1-ol
CID 55098610
methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
CID 91212018
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
CID 169245468
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate
CID 168982432
[2-(3-chlorophenyl)-2-hydroxyethyl] N,N-di(propan-2-yl)carbamate
CID 102598448
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
[1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
CID 91624388
tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
CID 107246027
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[(2R)-1-[4-[2-formyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]propan-2-yl]carbamate
CID 90997889
1-(3-chlorophenyl)-3-[methyl-[(2-methylphenyl)methyl]amino]propan-1-ol
CID 62623300
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate (CID 59364370) is tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate is CC(C)N(CCC(O)c1cccc(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate?
The InChIKey is GJYIARCBFVVTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO3/c1-12(2)19(16(21)22-17(3,4)5)10-9-15(20)13-7-6-8-14(18)11-13/h6-8,11-12,15,20H,9-10H2,1-5H3.
What are the key properties of tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate has a molecular weight of 327.85 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 59364370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).