(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

C18H29N3O2 — CID 97133834

IUPAC(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(CN2CCC[C@](CC3CC3)(C(=O)O)C2)[nH]n1
InChIInChI=1S/C18H29N3O2/c1-17(2,3)15-9-14(19-20-15)11-21-8-4-7-18(12-21,16(22)23)10-13-5-6-13/h9,13H,4-8,10-12H2,1-3H3,(H,19,20)(H,22,23)/t18-/m1/s1
InChIKeyIKRQATABBPRRIQ-GOSISDBHSA-N
MW319.45 g/mol
LogP3.17
Rot. Bonds5

About (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid (PubChem CID 97133834) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
PubChem CID97133834
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(CN2CCC[C@](CC3CC3)(C(=O)O)C2)[nH]n1
InChIInChI=1S/C18H29N3O2/c1-17(2,3)15-9-14(19-20-15)11-21-8-4-7-18(12-21,16(22)23)10-13-5-6-13/h9,13H,4-8,10-12H2,1-3H3,(H,19,20)(H,22,23)/t18-/m1/s1
InChIKeyIKRQATABBPRRIQ-GOSISDBHSA-N
XLogP3.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72904377
3-(cyclopropylmethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 72875321
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-amine
CID 102550641
(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97117561
(3S)-3-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 97150633
(3R)-1-[(2-amino-3-pyridinyl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
CID 97119136
(6R)-8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96574332
(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 97120831
(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56759649
2-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-N-ethylacetamide
CID 56897958
3-(cyclopropylmethyl)-1-pyridin-4-ylpiperidine-3-carboxylic acid;hydrochloride
CID 154899041

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid (CID 97133834) is (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid is CC(C)(C)c1cc(CN2CCC[C@](CC3CC3)(C(=O)O)C2)[nH]n1.
What is the InChIKey of (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid?
The InChIKey is IKRQATABBPRRIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-17(2,3)15-9-14(19-20-15)11-21-8-4-7-18(12-21,16(22)23)10-13-5-6-13/h9,13H,4-8,10-12H2,1-3H3,(H,19,20)(H,22,23)/t18-/m1/s1.
What are the key properties of (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid?
(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97133834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).