(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid

C16H25N3O3 — CID 163309505

IUPAC(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESC=CCn1cc(CN2CC[C@](CCC)(C(=O)O)[C@H](O)C2)cn1
InChIInChI=1S/C16H25N3O3/c1-3-5-16(15(21)22)6-8-18(12-14(16)20)10-13-9-17-19(11-13)7-4-2/h4,9,11,14,20H,2-3,5-8,10,12H2,1H3,(H,21,22)/t14-,16+/m1/s1
InChIKeySGTGEDDYCNFVSZ-ZBFHGGJFSA-N
MW307.39 g/mol
LogP1.51
Rot. Bonds7

About (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 163309505) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID163309505
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESC=CCn1cc(CN2CC[C@](CCC)(C(=O)O)[C@H](O)C2)cn1
InChIInChI=1S/C16H25N3O3/c1-3-5-16(15(21)22)6-8-18(12-14(16)20)10-13-9-17-19(11-13)7-4-2/h4,9,11,14,20H,2-3,5-8,10,12H2,1H3,(H,21,22)/t14-,16+/m1/s1
InChIKeySGTGEDDYCNFVSZ-ZBFHGGJFSA-N
XLogP1.51
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135115999
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
(4R)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151517
(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151516
4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 70774741
1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56748081

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid (CID 163309505) is (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid is C=CCn1cc(CN2CC[C@](CCC)(C(=O)O)[C@H](O)C2)cn1.
What is the InChIKey of (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is SGTGEDDYCNFVSZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-5-16(15(21)22)6-8-18(12-14(16)20)10-13-9-17-19(11-13)7-4-2/h4,9,11,14,20H,2-3,5-8,10,12H2,1H3,(H,21,22)/t14-,16+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163309505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).