but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate

C26H33N3O3 — CID 163392280

IUPACbut-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H33N3O3/c1-2-3-18-31-26(30)29-17-7-10-23(24-15-16-27-28-24)25(29)19-32-22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,15-16,21-23,25H,7,10-14,17-19H2,1H3,(H,27,28)/t21?,22?,23-,25+/m1/s1
InChIKeyKMFCESKRKCFNLQ-WZCQUIKNSA-N
MW435.57 g/mol
LogP4.86
Rot. Bonds6

About but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate

but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (PubChem CID 163392280) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
PubChem CID163392280
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Namebut-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H33N3O3/c1-2-3-18-31-26(30)29-17-7-10-23(24-15-16-27-28-24)25(29)19-32-22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,15-16,21-23,25H,7,10-14,17-19H2,1H3,(H,27,28)/t21?,22?,23-,25+/m1/s1
InChIKeyKMFCESKRKCFNLQ-WZCQUIKNSA-N
XLogP4.86
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392338
methyl (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392222
(2-methoxy-2-oxoethyl) (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392218
(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
CID 174159975
[(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392148
pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392063
(2-ethylcyclopropyl)-[2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 174201055
(2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392164
(2R,3S)-N-(1-methoxypropan-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392322
(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde
CID 174159901
(2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163391985
(2S,3R)-N-ethyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392091

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (CID 163392280) is but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is CC#CCOC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The InChIKey is KMFCESKRKCFNLQ-WZCQUIKNSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-3-18-31-26(30)29-17-7-10-23(24-15-16-27-28-24)25(29)19-32-22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,15-16,21-23,25H,7,10-14,17-19H2,1H3,(H,27,28)/t21?,22?,23-,25+/m1/s1.
What are the key properties of but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163392280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).