(3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid

C14H23NO2S2 — CID 97121223

IUPAC(3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C2CSCCSC2)C1
InChIInChI=1S/C14H23NO2S2/c1-2-4-14(13(16)17)5-3-6-15(11-14)12-9-18-7-8-19-10-12/h2,12H,1,3-11H2,(H,16,17)/t14-/m1/s1
InChIKeyRYZGTZVVJJEQMX-CQSZACIVSA-N
MW301.48 g/mol
LogP2.58
Rot. Bonds4

About (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid

(3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97121223) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97121223
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC Name(3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C2CSCCSC2)C1
InChIInChI=1S/C14H23NO2S2/c1-2-4-14(13(16)17)5-3-6-15(11-14)12-9-18-7-8-19-10-12/h2,12H,1,3-11H2,(H,16,17)/t14-/m1/s1
InChIKeyRYZGTZVVJJEQMX-CQSZACIVSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-methylpiperazine-1-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97120677
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97145078
(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97126715
3-ethyl-1-(4-methylcyclohexyl)piperidine-3-carboxylic acid
CID 64747777
1-cycloheptyl-3-propylpiperidine-3-carboxylic acid
CID 65068602
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
3-ethyl-1-(oxan-4-yl)piperidine-3-carboxylic acid
CID 63936052
1-[(3-cyclopentylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72879340
(3R)-1-(6-morpholin-4-ylpyrimidin-4-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97131412
(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
CID 97152804
1-[(3-cyclohexylimidazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72931140

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97121223) is (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(C2CSCCSC2)C1.
What is the InChIKey of (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is RYZGTZVVJJEQMX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-2-4-14(13(16)17)5-3-6-15(11-14)12-9-18-7-8-19-10-12/h2,12H,1,3-11H2,(H,16,17)/t14-/m1/s1.
What are the key properties of (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
(3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 301.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,4-dithiepan-6-yl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97121223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).