(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C17H27N3O2 — CID 97145406

IUPAC(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(Cc2c(C)nn(CC)c2C)C1
InChIInChI=1S/C17H27N3O2/c1-5-8-17(16(21)22)9-7-10-19(12-17)11-15-13(3)18-20(6-2)14(15)4/h5H,1,6-12H2,2-4H3,(H,21,22)/t17-/m0/s1
InChIKeyXSHFBZJBGWPERL-KRWDZBQOSA-N
MW305.42 g/mol
LogP2.76
Rot. Bonds6

About (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97145406) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97145406
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(Cc2c(C)nn(CC)c2C)C1
InChIInChI=1S/C17H27N3O2/c1-5-8-17(16(21)22)9-7-10-19(12-17)11-15-13(3)18-20(6-2)14(15)4/h5H,1,6-12H2,2-4H3,(H,21,22)/t17-/m0/s1
InChIKeyXSHFBZJBGWPERL-KRWDZBQOSA-N
XLogP2.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.76
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 (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97145406) is (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN(Cc2c(C)nn(CC)c2C)C1.
What is the InChIKey of (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is XSHFBZJBGWPERL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-5-8-17(16(21)22)9-7-10-19(12-17)11-15-13(3)18-20(6-2)14(15)4/h5H,1,6-12H2,2-4H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97145406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).