methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate

C16H22ClNO3 — CID 111487699

IUPACmethyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(CC(O)c1cccc(Cl)c1)C1CC1
InChIInChI=1S/C16H22ClNO3/c1-11(16(20)21-2)9-18(14-6-7-14)10-15(19)12-4-3-5-13(17)8-12/h3-5,8,11,14-15,19H,6-7,9-10H2,1-2H3
InChIKeyJXQYOIXHAKKGEM-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.65
Rot. Bonds7

About methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate

methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate (PubChem CID 111487699) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate
PubChem CID111487699
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(CC(O)c1cccc(Cl)c1)C1CC1
InChIInChI=1S/C16H22ClNO3/c1-11(16(20)21-2)9-18(14-6-7-14)10-15(19)12-4-3-5-13(17)8-12/h3-5,8,11,14-15,19H,6-7,9-10H2,1-2H3
InChIKeyJXQYOIXHAKKGEM-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[cyclopropyl(3-methylbutyl)amino]propan-1-ol
CID 78991345
methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647175
methyl (2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647161
3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 81134486
2-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 81134882
[2-(3-chlorophenyl)-2-hydroxyethyl] N,N-di(propan-2-yl)carbamate
CID 102598448
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439
1-(3-chlorophenyl)-2-methoxy-2-oxoethanediazonium
CID 175456753
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N-cyclopropylacetamide
CID 96555027
2-[cyclopropyl(3-methylbutyl)amino]-1-(3-methylphenyl)ethanol
CID 78976695
methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate
CID 111757433

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate (CID 111487699) is methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate is COC(=O)C(C)CN(CC(O)c1cccc(Cl)c1)C1CC1.
What is the InChIKey of methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate?
The InChIKey is JXQYOIXHAKKGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(16(20)21-2)9-18(14-6-7-14)10-15(19)12-4-3-5-13(17)8-12/h3-5,8,11,14-15,19H,6-7,9-10H2,1-2H3.
What are the key properties of methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate?
methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate has a molecular weight of 311.81 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate is sourced from PubChem (CID 111487699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).