(4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid

C10H17NO6 — CID 124637348

IUPAC(4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CC[C@H](C(=O)O)C(OC)(OC)C1
InChIInChI=1S/C10H17NO6/c1-15-9(14)11-5-4-7(8(12)13)10(6-11,16-2)17-3/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKeyYJKVMGXIFJVOMH-SSDOTTSWSA-N
MW247.25 g/mol
LogP0.15
Rot. Bonds3

About (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid

(4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 124637348) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID124637348
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name(4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CC[C@H](C(=O)O)C(OC)(OC)C1
InChIInChI=1S/C10H17NO6/c1-15-9(14)11-5-4-7(8(12)13)10(6-11,16-2)17-3/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKeyYJKVMGXIFJVOMH-SSDOTTSWSA-N
XLogP0.15
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 124637348) is (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)N1CC[C@H](C(=O)O)C(OC)(OC)C1.
What is the InChIKey of (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is YJKVMGXIFJVOMH-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17NO6/c1-15-9(14)11-5-4-7(8(12)13)10(6-11,16-2)17-3/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid?
(4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 124637348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).