(1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate

C17H20Cl3NO3 — CID 101131870

IUPAC(1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESCC(C)=CC(OC(=O)CC(=O)N[C@H](C)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl3NO3/c1-11(2)9-14(17(18,19)20)24-16(23)10-15(22)21-12(3)13-7-5-4-6-8-13/h4-9,12,14H,10H2,1-3H3,(H,21,22)/t12-,14?/m1/s1
InChIKeyQBCKVPSJCWZTHO-PUODRLBUSA-N
MW392.71 g/mol
LogP4.50
Rot. Bonds6

About (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate

(1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate (PubChem CID 101131870) has the molecular formula C17H20Cl3NO3 and a molecular weight of 392.71 g/mol. Its IUPAC name is (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate.

Molecular Properties

Compound Name(1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
PubChem CID101131870
Molecular FormulaC17H20Cl3NO3
Molecular Weight392.71 g/mol
Exact Mass391.05
IUPAC Name(1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESCC(C)=CC(OC(=O)CC(=O)N[C@H](C)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl3NO3/c1-11(2)9-14(17(18,19)20)24-16(23)10-15(22)21-12(3)13-7-5-4-6-8-13/h4-9,12,14H,10H2,1-3H3,(H,21,22)/t12-,14?/m1/s1
InChIKeyQBCKVPSJCWZTHO-PUODRLBUSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
CID 2412800
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
(1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate
CID 70564010
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate?
The IUPAC name of (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate (CID 101131870) is (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate.
What is the SMILES notation for (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate?
The canonical SMILES for (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate is CC(C)=CC(OC(=O)CC(=O)N[C@H](C)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate?
The InChIKey is QBCKVPSJCWZTHO-PUODRLBUSA-N. The full InChI is InChI=1S/C17H20Cl3NO3/c1-11(2)9-14(17(18,19)20)24-16(23)10-15(22)21-12(3)13-7-5-4-6-8-13/h4-9,12,14H,10H2,1-3H3,(H,21,22)/t12-,14?/m1/s1.
What are the key properties of (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate?
(1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate has a molecular weight of 392.71 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate is sourced from PubChem (CID 101131870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).