1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid

C16H27NO8 — CID 59943527

IUPAC1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid
SMILESCC1O[C@@H](CCCOC(=O)N2CCC(C(=O)O)CC2)C(O)C(O)C1O
InChIInChI=1S/C16H27NO8/c1-9-12(18)14(20)13(19)11(25-9)3-2-8-24-16(23)17-6-4-10(5-7-17)15(21)22/h9-14,18-20H,2-8H2,1H3,(H,21,22)/t9?,11-,12?,13?,14?/m0/s1
InChIKeyBSMDVHBHNPIAIU-NIBLHCRISA-N
MW361.39 g/mol
LogP-0.43
Rot. Bonds5

About 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid

1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 59943527) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid
PubChem CID59943527
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid
SMILESCC1O[C@@H](CCCOC(=O)N2CCC(C(=O)O)CC2)C(O)C(O)C1O
InChIInChI=1S/C16H27NO8/c1-9-12(18)14(20)13(19)11(25-9)3-2-8-24-16(23)17-6-4-10(5-7-17)15(21)22/h9-14,18-20H,2-8H2,1H3,(H,21,22)/t9?,11-,12?,13?,14?/m0/s1
InChIKeyBSMDVHBHNPIAIU-NIBLHCRISA-N
XLogP-0.43
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid (CID 59943527) is 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid is CC1O[C@@H](CCCOC(=O)N2CCC(C(=O)O)CC2)C(O)C(O)C1O.
What is the InChIKey of 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is BSMDVHBHNPIAIU-NIBLHCRISA-N. The full InChI is InChI=1S/C16H27NO8/c1-9-12(18)14(20)13(19)11(25-9)3-2-8-24-16(23)17-6-4-10(5-7-17)15(21)22/h9-14,18-20H,2-8H2,1H3,(H,21,22)/t9?,11-,12?,13?,14?/m0/s1.
What are the key properties of 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid?
1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59943527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).