[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C18H22ClNO4 — CID 8999571

IUPAC[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)C[C@H]1C=CCC1
InChIInChI=1S/C18H22ClNO4/c1-11-8-15(16(23-3)10-14(11)19)20-18(22)12(2)24-17(21)9-13-6-4-5-7-13/h4,6,8,10,12-13H,5,7,9H2,1-3H3,(H,20,22)/t12-,13+/m1/s1
InChIKeyBZDVHZFJCYXZTA-OLZOCXBDSA-N
MW351.83 g/mol
LogP3.88
Rot. Bonds6

About [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 8999571) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID8999571
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)C[C@H]1C=CCC1
InChIInChI=1S/C18H22ClNO4/c1-11-8-15(16(23-3)10-14(11)19)20-18(22)12(2)24-17(21)9-13-6-4-5-7-13/h4,6,8,10,12-13H,5,7,9H2,1-3H3,(H,20,22)/t12-,13+/m1/s1
InChIKeyBZDVHZFJCYXZTA-OLZOCXBDSA-N
XLogP3.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066003
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065612
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999464
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999485
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999472
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061446
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 46617573
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065898
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418182
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyclopropylpropanamide
CID 110428070
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065629
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741024

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 8999571) is [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)C[C@H]1C=CCC1.
What is the InChIKey of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is BZDVHZFJCYXZTA-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-11-8-15(16(23-3)10-14(11)19)20-18(22)12(2)24-17(21)9-13-6-4-5-7-13/h4,6,8,10,12-13H,5,7,9H2,1-3H3,(H,20,22)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 351.83 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 8999571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).