[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate

C20H22Cl3NO3 — CID 25376912

IUPAC[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl3NO3/c1-10(18(25)24-17-6-15(22)14(21)5-16(17)23)27-19(26)20-7-11-2-12(8-20)4-13(3-11)9-20/h5-6,10-13H,2-4,7-9H2,1H3,(H,24,25)/t10-,11?,12?,13?,20?/m0/s1
InChIKeyMAHDPCHKTMRWPZ-OVKUEFIVSA-N
MW430.76 g/mol
LogP5.73
Rot. Bonds4

About [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate

[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate (PubChem CID 25376912) has the molecular formula C20H22Cl3NO3 and a molecular weight of 430.76 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
PubChem CID25376912
Molecular FormulaC20H22Cl3NO3
Molecular Weight430.76 g/mol
Exact Mass429.07
IUPAC Name[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl3NO3/c1-10(18(25)24-17-6-15(22)14(21)5-16(17)23)27-19(26)20-7-11-2-12(8-20)4-13(3-11)9-20/h5-6,10-13H,2-4,7-9H2,1H3,(H,24,25)/t10-,11?,12?,13?,20?/m0/s1
InChIKeyMAHDPCHKTMRWPZ-OVKUEFIVSA-N
XLogP5.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate 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

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 55417583
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361095
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98433231
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 5022944
[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 26057932
N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51726852
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
2-(methylamino)-N-(2,4,5-trichlorophenyl)propanamide
CID 60638641
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 3501692
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901596

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate (CID 25376912) is [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate is C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate?
The InChIKey is MAHDPCHKTMRWPZ-OVKUEFIVSA-N. The full InChI is InChI=1S/C20H22Cl3NO3/c1-10(18(25)24-17-6-15(22)14(21)5-16(17)23)27-19(26)20-7-11-2-12(8-20)4-13(3-11)9-20/h5-6,10-13H,2-4,7-9H2,1H3,(H,24,25)/t10-,11?,12?,13?,20?/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate?
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate has a molecular weight of 430.76 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 25376912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).