2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate

C17H27Cl3N2O5 — CID 159160965

IUPAC2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1
InChIInChI=1S/C17H27Cl3N2O5/c1-4-10(2)13(23)14(24)21-11(3)15(25)22-7-5-6-12(8-22)16(26)27-9-17(18,19)20/h10-13,23H,4-9H2,1-3H3,(H,21,24)/t10-,11-,12+,13-/m0/s1
InChIKeyPPVVCZKBXGNYJZ-RVMXOQNASA-N
MW445.77 g/mol
LogP2.05
Rot. Bonds7

About 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate

2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 159160965) has the molecular formula C17H27Cl3N2O5 and a molecular weight of 445.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate
PubChem CID159160965
Molecular FormulaC17H27Cl3N2O5
Molecular Weight445.77 g/mol
Exact Mass444.10
IUPAC Name2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1
InChIInChI=1S/C17H27Cl3N2O5/c1-4-10(2)13(23)14(24)21-11(3)15(25)22-7-5-6-12(8-22)16(26)27-9-17(18,19)20/h10-13,23H,4-9H2,1-3H3,(H,21,24)/t10-,11-,12+,13-/m0/s1
InChIKeyPPVVCZKBXGNYJZ-RVMXOQNASA-N
XLogP2.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.77
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate
CID 123794943
ethyl 1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylate
CID 43404443
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
ethyl 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylate
CID 61149152
ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
ethyl 1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate;hydrochloride
CID 120872698
ethyl 1-[(2S)-2-aminobutanoyl]piperidine-3-carboxylate
CID 79025048
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]piperidine-3-carboxylate
CID 157450290
(3R)-1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylic acid
CID 81118974

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate (CID 159160965) is 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate is CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.
What is the InChIKey of 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is PPVVCZKBXGNYJZ-RVMXOQNASA-N. The full InChI is InChI=1S/C17H27Cl3N2O5/c1-4-10(2)13(23)14(24)21-11(3)15(25)22-7-5-6-12(8-22)16(26)27-9-17(18,19)20/h10-13,23H,4-9H2,1-3H3,(H,21,24)/t10-,11-,12+,13-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate?
2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 445.77 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 159160965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).