(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol

C20H31NO3 — CID 72869524

IUPAC(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol
SMILESC[C@@H]1CN(CCOCc2ccccc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C20H31NO3/c1-17-15-21(11-14-24-16-18-5-3-2-4-6-18)10-9-20(17,22)19-7-12-23-13-8-19/h2-6,17,19,22H,7-16H2,1H3/t17-,20+/m1/s1
InChIKeyXKQPHNXGPADPPR-XLIONFOSSA-N
MW333.47 g/mol
LogP2.70
Rot. Bonds6

About (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol

(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol (PubChem CID 72869524) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol
PubChem CID72869524
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol
SMILESC[C@@H]1CN(CCOCc2ccccc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C20H31NO3/c1-17-15-21(11-14-24-16-18-5-3-2-4-6-18)10-9-20(17,22)19-7-12-23-13-8-19/h2-6,17,19,22H,7-16H2,1H3/t17-,20+/m1/s1
InChIKeyXKQPHNXGPADPPR-XLIONFOSSA-N
XLogP2.70
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[(E)-3-phenylprop-2-enyl]piperidin-4-ol
CID 72847808
1-(furan-3-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 156603731
(3R,4R)-1-[(2-ethoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 72880822
2-[2-[[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 70762122
8-(2-phenylmethoxyethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 130536954
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 156603880
(3R,4R)-1-(cyclopentylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 86283593
(3R,4R)-3-methyl-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
CID 70712878
(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133137868
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
(3R,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 72861837
(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]piperidin-4-ol
CID 72837076

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol?
The IUPAC name of (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol (CID 72869524) is (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol.
What is the SMILES notation for (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol?
The canonical SMILES for (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol is C[C@@H]1CN(CCOCc2ccccc2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol?
The InChIKey is XKQPHNXGPADPPR-XLIONFOSSA-N. The full InChI is InChI=1S/C20H31NO3/c1-17-15-21(11-14-24-16-18-5-3-2-4-6-18)10-9-20(17,22)19-7-12-23-13-8-19/h2-6,17,19,22H,7-16H2,1H3/t17-,20+/m1/s1.
What are the key properties of (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol?
(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol has a molecular weight of 333.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol is sourced from PubChem (CID 72869524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).