1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid

C18H27NO4 — CID 122124337

IUPAC1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)CCC2C)ccc1OC(C)C
InChIInChI=1S/C18H27NO4/c1-12(2)23-16-8-6-14(9-17(16)22-4)10-19-11-15(18(20)21)7-5-13(19)3/h6,8-9,12-13,15H,5,7,10-11H2,1-4H3,(H,20,21)
InChIKeyQQHJEGMPGZRGAP-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.17
Rot. Bonds6

About 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid

1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124337) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122124337
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)CCC2C)ccc1OC(C)C
InChIInChI=1S/C18H27NO4/c1-12(2)23-16-8-6-14(9-17(16)22-4)10-19-11-15(18(20)21)7-5-13(19)3/h6,8-9,12-13,15H,5,7,10-11H2,1-4H3,(H,20,21)
InChIKeyQQHJEGMPGZRGAP-UHFFFAOYSA-N
XLogP3.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124642
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-6-methylpiperidine-3-carboxamide
CID 65338326
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124354
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
cis-(1S,3R)-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675150
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122124445

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid (CID 122124337) is 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid is COc1cc(CN2CC(C(=O)O)CCC2C)ccc1OC(C)C.
What is the InChIKey of 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is QQHJEGMPGZRGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)23-16-8-6-14(9-17(16)22-4)10-19-11-15(18(20)21)7-5-13(19)3/h6,8-9,12-13,15H,5,7,10-11H2,1-4H3,(H,20,21).
What are the key properties of 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).