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

C18H27NO4 — CID 122124642

IUPAC(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1OC(C)C
InChIInChI=1S/C18H27NO4/c1-12(2)23-16-8-7-14(10-17(16)22-4)11-19-9-5-6-15(13(19)3)18(20)21/h7-8,10,12-13,15H,5-6,9,11H2,1-4H3,(H,20,21)/t13-,15-/m0/s1
InChIKeyVOJLHKHCZRBRSB-ZFWWWQNUSA-N
MW321.42 g/mol
LogP3.17
Rot. Bonds6

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

(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124642) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124642
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1OC(C)C
InChIInChI=1S/C18H27NO4/c1-12(2)23-16-8-7-14(10-17(16)22-4)11-19-9-5-6-15(13(19)3)18(20)21/h7-8,10,12-13,15H,5-6,9,11H2,1-4H3,(H,20,21)/t13-,15-/m0/s1
InChIKeyVOJLHKHCZRBRSB-ZFWWWQNUSA-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

Analyze (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124655
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124337
(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 167949979
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
3-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809492
(2R,3R)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124962
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
5-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 53096311
(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-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124642) is (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is COc1cc(CN2CCC[C@H](C(=O)O)[C@@H]2C)ccc1OC(C)C.
What is the InChIKey of (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is VOJLHKHCZRBRSB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)23-16-8-7-14(10-17(16)22-4)11-19-9-5-6-15(13(19)3)18(20)21/h7-8,10,12-13,15H,5-6,9,11H2,1-4H3,(H,20,21)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-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 (2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).