[1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate

C15H20ClNO4 — CID 91624388

IUPAC[1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCCC(O)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-10(18)21-15(2,3)14(20)17-8-7-13(19)11-5-4-6-12(16)9-11/h4-6,9,13,19H,7-8H2,1-3H3,(H,17,20)
InChIKeyXHTOSVSHJUPGRP-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.22
Rot. Bonds6

About [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 91624388) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID91624388
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name[1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCCC(O)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-10(18)21-15(2,3)14(20)17-8-7-13(19)11-5-4-6-12(16)9-11/h4-6,9,13,19H,7-8H2,1-3H3,(H,17,20)
InChIKeyXHTOSVSHJUPGRP-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2-phenylbutanamide
CID 100696177
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370
N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclopentanecarboxamide
CID 100695751
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
2-bromo-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]benzamide
CID 100696524
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 100697984
2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 52904788
N-[3-(3-chlorophenyl)-3-(dimethylamino)propyl]acetamide
CID 70558605
(1R)-N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 100696828
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
CID 169245468
N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2-oxoimidazolidine-1-carboxamide
CID 100696956

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate (CID 91624388) is [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NCCC(O)c1cccc(Cl)c1.
What is the InChIKey of [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is XHTOSVSHJUPGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-10(18)21-15(2,3)14(20)17-8-7-13(19)11-5-4-6-12(16)9-11/h4-6,9,13,19H,7-8H2,1-3H3,(H,17,20).
What are the key properties of [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 313.78 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 91624388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).