tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate

C14H19Cl2NO3 — CID 27281740

IUPACtert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO3/c1-14(2,3)20-13(19)17-12(6-7-18)9-4-5-10(15)11(16)8-9/h4-5,8,12,18H,6-7H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyGERCIEUFEWCELG-LBPRGKRZSA-N
MW320.22 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate

tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate (PubChem CID 27281740) has the molecular formula C14H19Cl2NO3 and a molecular weight of 320.22 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
PubChem CID27281740
Molecular FormulaC14H19Cl2NO3
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC Nametert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO3/c1-14(2,3)20-13(19)17-12(6-7-18)9-4-5-10(15)11(16)8-9/h4-5,8,12,18H,6-7H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyGERCIEUFEWCELG-LBPRGKRZSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
[4-[(1S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 90918476
tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate
CID 175023333
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979
tert-butyl N-[(1S)-1-(furan-2-yl)-3-hydroxypropyl]carbamate
CID 50941092
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate (CID 27281740) is tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate?
The InChIKey is GERCIEUFEWCELG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19Cl2NO3/c1-14(2,3)20-13(19)17-12(6-7-18)9-4-5-10(15)11(16)8-9/h4-5,8,12,18H,6-7H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate?
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate has a molecular weight of 320.22 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate is sourced from PubChem (CID 27281740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).