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

C22H29N3O3 — CID 174159975

IUPAC(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c26-22(27)25-14-4-7-19(20-12-13-23-24-20)21(25)15-28-18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,12-13,17-19,21H,4,7-11,14-15H2,(H,23,24)(H,26,27)/t17?,18?,19-,21+/m1/s1
InChIKeyZMOQDZNMALROMN-BRAJZSMUSA-N
MW383.49 g/mol
LogP4.38
Rot. Bonds5

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

(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 174159975) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
PubChem CID174159975
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c26-22(27)25-14-4-7-19(20-12-13-23-24-20)21(25)15-28-18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,12-13,17-19,21H,4,7-11,14-15H2,(H,23,24)(H,26,27)/t17?,18?,19-,21+/m1/s1
InChIKeyZMOQDZNMALROMN-BRAJZSMUSA-N
XLogP4.38
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392222
2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392338
(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
pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392063
(2-methoxy-2-oxoethyl) (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392218
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-carbaldehyde
CID 174159901
(2R,3S)-N-(1-methoxypropan-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392322
[(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392148
(2S,3R)-N-ethyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392091
N-ethyl-3-(1H-pyrazol-5-yl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 170656026

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid (CID 174159975) is (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is ZMOQDZNMALROMN-BRAJZSMUSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-22(27)25-14-4-7-19(20-12-13-23-24-20)21(25)15-28-18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,12-13,17-19,21H,4,7-11,14-15H2,(H,23,24)(H,26,27)/t17?,18?,19-,21+/m1/s1.
What are the key properties of (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid?
(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 174159975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).