1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid

C22H29NO3 — CID 122124471

IUPAC1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C22H29NO3/c1-15-5-6-17(21(24)25)13-23(15)14-19-11-12-20(26-19)16-7-9-18(10-8-16)22(2,3)4/h7-12,15,17H,5-6,13-14H2,1-4H3,(H,24,25)
InChIKeyPDHYUFSPNBXWKC-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.93
Rot. Bonds4

About 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid

1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124471) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122124471
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C22H29NO3/c1-15-5-6-17(21(24)25)13-23(15)14-19-11-12-20(26-19)16-7-9-18(10-8-16)22(2,3)4/h7-12,15,17H,5-6,13-14H2,1-4H3,(H,24,25)
InChIKeyPDHYUFSPNBXWKC-UHFFFAOYSA-N
XLogP4.93
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124427
1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63032039
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036293
6-methyl-1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122084145
1-(2,2-dimethylpropyl)-6-methylpiperidine-3-carboxylic acid
CID 130901537
1-[5-(4-tert-butylphenyl)furan-2-yl]propan-2-one
CID 55180156
2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid
CID 122035372
(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124808
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
CID 122035756

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid (CID 122124471) is 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1ccc(-c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is PDHYUFSPNBXWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-15-5-6-17(21(24)25)13-23(15)14-19-11-12-20(26-19)16-7-9-18(10-8-16)22(2,3)4/h7-12,15,17H,5-6,13-14H2,1-4H3,(H,24,25).
What are the key properties of 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid?
1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).