1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid

C18H29N3O5S — CID 146495944

IUPAC1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid
SMILESC/C=C1/C[C@@H](CN(C)C(=O)N2CCC(C(=O)O)CC2)CN(S(=O)O)/C1=C/C
InChIInChI=1S/C18H29N3O5S/c1-4-14-10-13(12-21(27(25)26)16(14)5-2)11-19(3)18(24)20-8-6-15(7-9-20)17(22)23/h4-5,13,15H,6-12H2,1-3H3,(H,22,23)(H,25,26)/b14-4-,16-5+/t13-/m0/s1
InChIKeyFZRIBSNZYYYJET-DHMQPGICSA-N
MW399.51 g/mol
LogP2.14
Rot. Bonds4

About 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid

1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 146495944) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID146495944
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid
SMILESC/C=C1/C[C@@H](CN(C)C(=O)N2CCC(C(=O)O)CC2)CN(S(=O)O)/C1=C/C
InChIInChI=1S/C18H29N3O5S/c1-4-14-10-13(12-21(27(25)26)16(14)5-2)11-19(3)18(24)20-8-6-15(7-9-20)17(22)23/h4-5,13,15H,6-12H2,1-3H3,(H,22,23)(H,25,26)/b14-4-,16-5+/t13-/m0/s1
InChIKeyFZRIBSNZYYYJET-DHMQPGICSA-N
XLogP2.14
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.14
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-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid (CID 146495944) is 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid is C/C=C1/C[C@@H](CN(C)C(=O)N2CCC(C(=O)O)CC2)CN(S(=O)O)/C1=C/C.
What is the InChIKey of 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is FZRIBSNZYYYJET-DHMQPGICSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-4-14-10-13(12-21(27(25)26)16(14)5-2)11-19(3)18(24)20-8-6-15(7-9-20)17(22)23/h4-5,13,15H,6-12H2,1-3H3,(H,22,23)(H,25,26)/b14-4-,16-5+/t13-/m0/s1.
What are the key properties of 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid?
1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5Z,6E)-5,6-di(ethylidene)-1-sulfinopiperidin-3-yl]methyl-methylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146495944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).