[1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate

C14H20ClNO3 — CID 174604639

IUPAC[1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCO)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO3/c1-14(2,3)16-13(18)19-12(8-9-17)10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyDRELNBBAEGRSJD-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.29
Rot. Bonds4

About [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate

[1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate (PubChem CID 174604639) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate
PubChem CID174604639
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name[1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCO)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO3/c1-14(2,3)16-13(18)19-12(8-9-17)10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyDRELNBBAEGRSJD-UHFFFAOYSA-N
XLogP3.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate
CID 175124963
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
2-hydroxyethyl N-[(1R)-1-(4-chlorophenyl)ethyl]carbamate
CID 81355345
[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate
CID 175024647
[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate
CID 91246310
[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl] carbamate
CID 175035515
[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
CID 174538612
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
N-[1-(4-chlorophenyl)-4-hydroxybutyl]acetamide
CID 143788152
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate?
The IUPAC name of [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate (CID 174604639) is [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate?
The canonical SMILES for [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CCO)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate?
The InChIKey is DRELNBBAEGRSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-14(2,3)16-13(18)19-12(8-9-17)10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18).
What are the key properties of [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate?
[1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate has a molecular weight of 285.77 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-hydroxypropyl] N-tert-butylcarbamate is sourced from PubChem (CID 174604639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).