1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid

C19H25NO4 — CID 125153754

IUPAC1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1ccc([C@@H]2OCCC[C@H]2C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C19H25NO4/c1-13-4-6-14(7-5-13)17-16(3-2-12-24-17)18(21)20-10-8-15(9-11-20)19(22)23/h4-7,15-17H,2-3,8-12H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyWKALNFYHYSTJRS-SJORKVTESA-N
MW331.41 g/mol
LogP2.79
Rot. Bonds3

About 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid

1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 125153754) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID125153754
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1ccc([C@@H]2OCCC[C@H]2C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C19H25NO4/c1-13-4-6-14(7-5-13)17-16(3-2-12-24-17)18(21)20-10-8-15(9-11-20)19(22)23/h4-7,15-17H,2-3,8-12H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyWKALNFYHYSTJRS-SJORKVTESA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120951929
[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119577255
(4-methylpiperazin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 56816540
(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401034
(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 62068728
(3-amino-4-methylpyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 103575804
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-phenyloxan-3-yl)methanone
CID 119622592
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide
CID 94463077
1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
CID 95589815
4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672880
(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
CID 67311252

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid (CID 125153754) is 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid is Cc1ccc([C@@H]2OCCC[C@H]2C(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is WKALNFYHYSTJRS-SJORKVTESA-N. The full InChI is InChI=1S/C19H25NO4/c1-13-4-6-14(7-5-13)17-16(3-2-12-24-17)18(21)20-10-8-15(9-11-20)19(22)23/h4-7,15-17H,2-3,8-12H2,1H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid?
1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 125153754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).