[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate

C12H14ClNO3 — CID 14954517

IUPAC[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
SMILESCC(=O)NC[C@@H](OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-8(15)14-7-12(17-9(2)16)10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyUYUAGQAKSMKHSB-GFCCVEGCSA-N
MW255.70 g/mol
LogP2.08
Rot. Bonds4

About [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate

[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate (PubChem CID 14954517) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
PubChem CID14954517
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
SMILESCC(=O)NC[C@@H](OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-8(15)14-7-12(17-9(2)16)10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyUYUAGQAKSMKHSB-GFCCVEGCSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate
CID 139620384
carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate
CID 22940933
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
2-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]-3-methoxypropanamide
CID 120990898
[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
CID 67440195
(3-acetamido-2-hydroxypropyl) 4-chlorobenzoate
CID 139815315
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate
CID 124895899
[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate?
The IUPAC name of [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate (CID 14954517) is [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate.
What is the SMILES notation for [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate?
The canonical SMILES for [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate is CC(=O)NC[C@@H](OC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate?
The InChIKey is UYUAGQAKSMKHSB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(15)14-7-12(17-9(2)16)10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3,(H,14,15)/t12-/m1/s1.
What are the key properties of [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate?
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate has a molecular weight of 255.70 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate is sourced from PubChem (CID 14954517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).