1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid

C19H28N2O5S — CID 146174779

IUPAC1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid
SMILESC=C/C=C1/C[C@@H](CCC(=O)N2CCC(C(=O)O)CC2)CN(S(=O)O)/C1=C/C
InChIInChI=1S/C19H28N2O5S/c1-3-5-16-12-14(13-21(27(25)26)17(16)4-2)6-7-18(22)20-10-8-15(9-11-20)19(23)24/h3-5,14-15H,1,6-13H2,2H3,(H,23,24)(H,25,26)/b16-5-,17-4+/t14-/m1/s1
InChIKeyRXLZTKRWDAFOAP-UOGIVTFTSA-N
MW396.51 g/mol
LogP2.56
Rot. Bonds6

About 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid

1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 146174779) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid
PubChem CID146174779
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid
SMILESC=C/C=C1/C[C@@H](CCC(=O)N2CCC(C(=O)O)CC2)CN(S(=O)O)/C1=C/C
InChIInChI=1S/C19H28N2O5S/c1-3-5-16-12-14(13-21(27(25)26)17(16)4-2)6-7-18(22)20-10-8-15(9-11-20)19(23)24/h3-5,14-15H,1,6-13H2,2H3,(H,23,24)(H,25,26)/b16-5-,17-4+/t14-/m1/s1
InChIKeyRXLZTKRWDAFOAP-UOGIVTFTSA-N
XLogP2.56
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid (CID 146174779) is 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid is C=C/C=C1/C[C@@H](CCC(=O)N2CCC(C(=O)O)CC2)CN(S(=O)O)/C1=C/C.
What is the InChIKey of 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is RXLZTKRWDAFOAP-UOGIVTFTSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-3-5-16-12-14(13-21(27(25)26)17(16)4-2)6-7-18(22)20-10-8-15(9-11-20)19(23)24/h3-5,14-15H,1,6-13H2,2H3,(H,23,24)(H,25,26)/b16-5-,17-4+/t14-/m1/s1.
What are the key properties of 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid?
1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 396.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146174779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).