[(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate

C12H16ClNO3 — CID 131871941

IUPAC[(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate
SMILESCOc1ccccc1NC[C@@H](CCl)OC(C)=O
InChIInChI=1S/C12H16ClNO3/c1-9(15)17-10(7-13)8-14-11-5-3-4-6-12(11)16-2/h3-6,10,14H,7-8H2,1-2H3/t10-/m1/s1
InChIKeyKQDNAJHADVZMFI-SNVBAGLBSA-N
MW257.72 g/mol
LogP2.28
Rot. Bonds6

About [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate

[(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate (PubChem CID 131871941) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate
PubChem CID131871941
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name[(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate
SMILESCOc1ccccc1NC[C@@H](CCl)OC(C)=O
InChIInChI=1S/C12H16ClNO3/c1-9(15)17-10(7-13)8-14-11-5-3-4-6-12(11)16-2/h3-6,10,14H,7-8H2,1-2H3/t10-/m1/s1
InChIKeyKQDNAJHADVZMFI-SNVBAGLBSA-N
XLogP2.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methoxyanilino)-2-methylpropanoate
CID 43538383
[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate
CID 4863606
1-(2-chlorophenoxy)-3-(2-methoxyanilino)propan-2-ol
CID 60898981
1-(2-methoxyanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989033
1-(4-acetylpiperazin-1-yl)-2-(2-methoxyanilino)ethanone
CID 108996173
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 20785776
(Z,2R)-2-acetyl-5-chloro-N-(2-methoxyphenyl)hex-4-enamide
CID 827763
N-(2-methoxyphenyl)-2-phenylselanylacetamide
CID 132550341
[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate
CID 89478837
(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide
CID 868013

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate (CID 131871941) is [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate is COc1ccccc1NC[C@@H](CCl)OC(C)=O.
What is the InChIKey of [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate?
The InChIKey is KQDNAJHADVZMFI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-9(15)17-10(7-13)8-14-11-5-3-4-6-12(11)16-2/h3-6,10,14H,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate?
[(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate has a molecular weight of 257.72 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate is sourced from PubChem (CID 131871941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).