1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid

C19H29NO4 — CID 3901427

IUPAC1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(CN2CCCCC2C(=O)O)ccc1OCCC(C)C
InChIInChI=1S/C19H29NO4/c1-14(2)9-11-24-17-8-7-15(12-18(17)23-3)13-20-10-5-4-6-16(20)19(21)22/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,21,22)
InChIKeyDHLBSSWBAALOCB-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.56
Rot. Bonds8

About 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid

1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 3901427) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID3901427
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(CN2CCCCC2C(=O)O)ccc1OCCC(C)C
InChIInChI=1S/C19H29NO4/c1-14(2)9-11-24-17-8-7-15(12-18(17)23-3)13-20-10-5-4-6-16(20)19(21)22/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,21,22)
InChIKeyDHLBSSWBAALOCB-UHFFFAOYSA-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

Analyze 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036587
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[(4-methoxynaphthalen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040364
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
(2S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 1119532
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
(2S)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 1129906

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid (CID 3901427) is 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid is COc1cc(CN2CCCCC2C(=O)O)ccc1OCCC(C)C.
What is the InChIKey of 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DHLBSSWBAALOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-14(2)9-11-24-17-8-7-15(12-18(17)23-3)13-20-10-5-4-6-16(20)19(21)22/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,21,22).
What are the key properties of 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid?
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-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 1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3901427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).