(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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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).