ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate

C9H16Cl3NO3 — CID 2249254

IUPACethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate
SMILESCCOC(=O)CCCCN[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H16Cl3NO3/c1-2-16-7(14)5-3-4-6-13-8(15)9(10,11)12/h8,13,15H,2-6H2,1H3/t8-/m0/s1
InChIKeyNDFODQCSMZZEJK-QMMMGPOBSA-N
MW292.59 g/mol
LogP2.00
Rot. Bonds7

About ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate

ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate (PubChem CID 2249254) has the molecular formula C9H16Cl3NO3 and a molecular weight of 292.59 g/mol. Its IUPAC name is ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate
PubChem CID2249254
Molecular FormulaC9H16Cl3NO3
Molecular Weight292.59 g/mol
Exact Mass291.02
IUPAC Nameethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate
SMILESCCOC(=O)CCCCN[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H16Cl3NO3/c1-2-16-7(14)5-3-4-6-13-8(15)9(10,11)12/h8,13,15H,2-6H2,1H3/t8-/m0/s1
InChIKeyNDFODQCSMZZEJK-QMMMGPOBSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.59
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate?
The IUPAC name of ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate (CID 2249254) is ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate is CCOC(=O)CCCCN[C@@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate?
The InChIKey is NDFODQCSMZZEJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16Cl3NO3/c1-2-16-7(14)5-3-4-6-13-8(15)9(10,11)12/h8,13,15H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate?
ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate has a molecular weight of 292.59 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S)-2,2,2-trichloro-1-hydroxyethyl]amino]pentanoate is sourced from PubChem (CID 2249254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).