(3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C18H30N2O4 — CID 97132044

IUPAC(3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)C2CCN(CCOC)CC2)C1
InChIInChI=1S/C18H30N2O4/c1-3-7-18(17(22)23)8-4-9-20(14-18)16(21)15-5-10-19(11-6-15)12-13-24-2/h3,15H,1,4-14H2,2H3,(H,22,23)/t18-/m1/s1
InChIKeyJOPIYQYQYPLKBY-GOSISDBHSA-N
MW338.45 g/mol
LogP1.61
Rot. Bonds7

About (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97132044) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97132044
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name(3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)C2CCN(CCOC)CC2)C1
InChIInChI=1S/C18H30N2O4/c1-3-7-18(17(22)23)8-4-9-20(14-18)16(21)15-5-10-19(11-6-15)12-13-24-2/h3,15H,1,4-14H2,2H3,(H,22,23)/t18-/m1/s1
InChIKeyJOPIYQYQYPLKBY-GOSISDBHSA-N
XLogP1.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97132044) is (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(C(=O)C2CCN(CCOC)CC2)C1.
What is the InChIKey of (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is JOPIYQYQYPLKBY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-3-7-18(17(22)23)8-4-9-20(14-18)16(21)15-5-10-19(11-6-15)12-13-24-2/h3,15H,1,4-14H2,2H3,(H,22,23)/t18-/m1/s1.
What are the key properties of (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97132044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).