ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate

C22H29N3O3 — CID 42245625

IUPACethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)Cn2cccn2)C1
InChIInChI=1S/C22H29N3O3/c1-2-28-21(27)22(12-6-11-19-9-4-3-5-10-19)13-7-15-24(18-22)20(26)17-25-16-8-14-23-25/h3-5,8-10,14,16H,2,6-7,11-13,15,17-18H2,1H3/t22-/m0/s1
InChIKeyWTNMXJXNRLEAFJ-QFIPXVFZSA-N
MW383.49 g/mol
LogP3.08
Rot. Bonds8

About ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate

ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate (PubChem CID 42245625) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
PubChem CID42245625
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)Cn2cccn2)C1
InChIInChI=1S/C22H29N3O3/c1-2-28-21(27)22(12-6-11-19-9-4-3-5-10-19)13-7-15-24(18-22)20(26)17-25-16-8-14-23-25/h3-5,8-10,14,16H,2,6-7,11-13,15,17-18H2,1H3/t22-/m0/s1
InChIKeyWTNMXJXNRLEAFJ-QFIPXVFZSA-N
XLogP3.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 42384189
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CID 42517147
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 45242661
ethyl (3R)-1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25384392
ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
CID 45204825
ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25461159
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate (CID 42245625) is ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)Cn2cccn2)C1.
What is the InChIKey of ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate?
The InChIKey is WTNMXJXNRLEAFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-28-21(27)22(12-6-11-19-9-4-3-5-10-19)13-7-15-24(18-22)20(26)17-25-16-8-14-23-25/h3-5,8-10,14,16H,2,6-7,11-13,15,17-18H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate?
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 42245625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).