propan-2-yl 2-(chloroamino)-3-phenylpropanoate

C12H16ClNO2 — CID 174436263

IUPACpropan-2-yl 2-(chloroamino)-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1ccccc1)NCl
InChIInChI=1S/C12H16ClNO2/c1-9(2)16-12(15)11(14-13)8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3
InChIKeyYGHMCMHFFNFTGL-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.29
Rot. Bonds5

About propan-2-yl 2-(chloroamino)-3-phenylpropanoate

propan-2-yl 2-(chloroamino)-3-phenylpropanoate (PubChem CID 174436263) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is propan-2-yl 2-(chloroamino)-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(chloroamino)-3-phenylpropanoate
PubChem CID174436263
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namepropan-2-yl 2-(chloroamino)-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1ccccc1)NCl
InChIInChI=1S/C12H16ClNO2/c1-9(2)16-12(15)11(14-13)8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3
InChIKeyYGHMCMHFFNFTGL-UHFFFAOYSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)azanium chloride
CID 2827639
propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 18391315
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444
methyl 2-methyl-3-phenylpropanoate
CID 11105919
ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 169219377
propan-2-yl 2-[2-[acetyloxy(benzyl)amino]ethylamino]-3-phenylpropanoate
CID 87513533
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(chloroamino)-3-phenylpropanoate?
The IUPAC name of propan-2-yl 2-(chloroamino)-3-phenylpropanoate (CID 174436263) is propan-2-yl 2-(chloroamino)-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 2-(chloroamino)-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 2-(chloroamino)-3-phenylpropanoate is CC(C)OC(=O)C(Cc1ccccc1)NCl.
What is the InChIKey of propan-2-yl 2-(chloroamino)-3-phenylpropanoate?
The InChIKey is YGHMCMHFFNFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9(2)16-12(15)11(14-13)8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3.
What are the key properties of propan-2-yl 2-(chloroamino)-3-phenylpropanoate?
propan-2-yl 2-(chloroamino)-3-phenylpropanoate has a molecular weight of 241.72 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(chloroamino)-3-phenylpropanoate is sourced from PubChem (CID 174436263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).