ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate

C13H17Cl2NO3 — CID 57086761

IUPACethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate
SMILESCCOC(=O)NC(Cc1ccccc1)C(O)C(Cl)Cl
InChIInChI=1S/C13H17Cl2NO3/c1-2-19-13(18)16-10(11(17)12(14)15)8-9-6-4-3-5-7-9/h3-7,10-12,17H,2,8H2,1H3,(H,16,18)
InChIKeyQMUUYKTXISVGTG-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.51
Rot. Bonds6

About ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate

ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate (PubChem CID 57086761) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate
PubChem CID57086761
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Nameethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate
SMILESCCOC(=O)NC(Cc1ccccc1)C(O)C(Cl)Cl
InChIInChI=1S/C13H17Cl2NO3/c1-2-19-13(18)16-10(11(17)12(14)15)8-9-6-4-3-5-7-9/h3-7,10-12,17H,2,8H2,1H3,(H,16,18)
InChIKeyQMUUYKTXISVGTG-UHFFFAOYSA-N
XLogP2.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 91156636
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate
CID 22066221
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
CID 70243931
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 57433085

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate?
The IUPAC name of ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate (CID 57086761) is ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate?
The canonical SMILES for ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate is CCOC(=O)NC(Cc1ccccc1)C(O)C(Cl)Cl.
What is the InChIKey of ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate?
The InChIKey is QMUUYKTXISVGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-2-19-13(18)16-10(11(17)12(14)15)8-9-6-4-3-5-7-9/h3-7,10-12,17H,2,8H2,1H3,(H,16,18).
What are the key properties of ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate?
ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate has a molecular weight of 306.19 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate is sourced from PubChem (CID 57086761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).