[(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate

C26H27Cl2NO3 — CID 102085031

IUPAC[(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate
SMILESC#C[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@]1(C(C)C)[C@H](CC(C)C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2NO3/c1-6-23(32-25(31)19-9-13-21(28)14-10-19)26(17(4)5)22(15-16(2)3)29(26)24(30)18-7-11-20(27)12-8-18/h1,7-14,16-17,22-23H,15H2,2-5H3/t22-,23+,26+,29?/m0/s1
InChIKeyNABBNMRAZVNENE-IZJHKYFCSA-N
MW472.41 g/mol
LogP6.12
Rot. Bonds7

About [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate

[(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate (PubChem CID 102085031) has the molecular formula C26H27Cl2NO3 and a molecular weight of 472.41 g/mol. Its IUPAC name is [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate
PubChem CID102085031
Molecular FormulaC26H27Cl2NO3
Molecular Weight472.41 g/mol
Exact Mass471.14
IUPAC Name[(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate
SMILESC#C[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@]1(C(C)C)[C@H](CC(C)C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2NO3/c1-6-23(32-25(31)19-9-13-21(28)14-10-19)26(17(4)5)22(15-16(2)3)29(26)24(30)18-7-11-20(27)12-8-18/h1,7-14,16-17,22-23H,15H2,2-5H3/t22-,23+,26+,29?/m0/s1
InChIKeyNABBNMRAZVNENE-IZJHKYFCSA-N
XLogP6.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[bis[(4-chlorobenzoyl)oxy]methoxy-(4-chlorobenzoyl)oxymethyl] 4-chlorobenzoate
CID 146494079
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635136
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635137
(4-chlorophenyl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 57128692
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
1-(4-chlorophenyl)-3-cyclopropyl-2-methylpropan-1-one
CID 158974687
[5-[[(4-chlorobenzoyl)amino]methyl]-2,7-dimethyl-5-(2-methylpropyl)octan-4-yl] 4-chlorobenzoate
CID 67419489
chloro 4-chlorobenzoate
CID 67325757
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119704881
propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
CID 3120786

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate?
The IUPAC name of [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate (CID 102085031) is [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate.
What is the SMILES notation for [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate?
The canonical SMILES for [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate is C#C[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@]1(C(C)C)[C@H](CC(C)C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate?
The InChIKey is NABBNMRAZVNENE-IZJHKYFCSA-N. The full InChI is InChI=1S/C26H27Cl2NO3/c1-6-23(32-25(31)19-9-13-21(28)14-10-19)26(17(4)5)22(15-16(2)3)29(26)24(30)18-7-11-20(27)12-8-18/h1,7-14,16-17,22-23H,15H2,2-5H3/t22-,23+,26+,29?/m0/s1.
What are the key properties of [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate?
[(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate has a molecular weight of 472.41 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3S)-1-(4-chlorobenzoyl)-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate is sourced from PubChem (CID 102085031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).