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

C25H33N3O4 — CID 163392338

IUPAC2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
SMILESCC(=O)COC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H33N3O4/c1-18(29)16-32-25(30)28-15-5-8-22(23-13-14-26-27-23)24(28)17-31-21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,13-14,20-22,24H,5,8-12,15-17H2,1H3,(H,26,27)/t20?,21?,22-,24+/m1/s1
InChIKeyNHMJHIVOWOLPNR-ICOILDSSSA-N
MW439.56 g/mol
LogP4.43
Rot. Bonds7

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

2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (PubChem CID 163392338) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
PubChem CID163392338
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
SMILESCC(=O)COC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H33N3O4/c1-18(29)16-32-25(30)28-15-5-8-22(23-13-14-26-27-23)24(28)17-31-21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,13-14,20-22,24H,5,8-12,15-17H2,1H3,(H,26,27)/t20?,21?,22-,24+/m1/s1
InChIKeyNHMJHIVOWOLPNR-ICOILDSSSA-N
XLogP4.43
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2-methoxy-2-oxoethyl) (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392218
methyl (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392222
but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392280
(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 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (CID 163392338) is 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is CC(=O)COC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The InChIKey is NHMJHIVOWOLPNR-ICOILDSSSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-18(29)16-32-25(30)28-15-5-8-22(23-13-14-26-27-23)24(28)17-31-21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,13-14,20-22,24H,5,8-12,15-17H2,1H3,(H,26,27)/t20?,21?,22-,24+/m1/s1.
What are the key properties of 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163392338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).