[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C18H21Cl2NO3 — CID 9066029

IUPAC[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESC[C@H](OC(=O)C[C@H]1C=CCC1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2NO3/c1-11(15-8-7-14(19)10-16(15)20)21-18(23)12(2)24-17(22)9-13-5-3-4-6-13/h3,5,7-8,10-13H,4,6,9H2,1-2H3,(H,21,23)/t11-,12-,13-/m0/s1
InChIKeyZKIDCQZNSHXTFS-AVGNSLFASA-N
MW370.28 g/mol
LogP4.46
Rot. Bonds6

About [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9066029) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9066029
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESC[C@H](OC(=O)C[C@H]1C=CCC1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2NO3/c1-11(15-8-7-14(19)10-16(15)20)21-18(23)12(2)24-17(22)9-13-5-3-4-6-13/h3,5,7-8,10-13H,4,6,9H2,1-2H3,(H,21,23)/t11-,12-,13-/m0/s1
InChIKeyZKIDCQZNSHXTFS-AVGNSLFASA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065612
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8672064
cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778229
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065898
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904784
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 7765547
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590476
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40855482
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609676

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9066029) is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is C[C@H](OC(=O)C[C@H]1C=CCC1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is ZKIDCQZNSHXTFS-AVGNSLFASA-N. The full InChI is InChI=1S/C18H21Cl2NO3/c1-11(15-8-7-14(19)10-16(15)20)21-18(23)12(2)24-17(22)9-13-5-3-4-6-13/h3,5,7-8,10-13H,4,6,9H2,1-2H3,(H,21,23)/t11-,12-,13-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 370.28 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9066029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).