(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

C19H29NO4 — CID 122124655

IUPAC(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1OC
InChIInChI=1S/C19H29NO4/c1-4-5-11-24-18-12-15(8-9-17(18)23-3)13-20-10-6-7-16(14(20)2)19(21)22/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyKTXVCAOIJONNOB-HOCLYGCPSA-N
MW335.44 g/mol
LogP3.56
Rot. Bonds8

About (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124655) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124655
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1OC
InChIInChI=1S/C19H29NO4/c1-4-5-11-24-18-12-15(8-9-17(18)23-3)13-20-10-6-7-16(14(20)2)19(21)22/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyKTXVCAOIJONNOB-HOCLYGCPSA-N
XLogP3.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.56
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

(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124642
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 167949979
(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22686669
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
(2R,3R)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124962
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
(2R,3R)-1-[(4-cyclopropylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125097

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124655) is (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is CCCCOc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1OC.
What is the InChIKey of (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is KTXVCAOIJONNOB-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H29NO4/c1-4-5-11-24-18-12-15(8-9-17(18)23-3)13-20-10-6-7-16(14(20)2)19(21)22/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 335.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).