1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid

C27H30N2O3 — CID 156907245

IUPAC1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(CN2CCC(C(=O)O)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H30N2O3/c1-18-10-11-20(17-29-14-12-22(13-15-29)27(31)32)16-25(18)26(30)28-19(2)23-9-5-7-21-6-3-4-8-24(21)23/h3-11,16,19,22H,12-15,17H2,1-2H3,(H,28,30)(H,31,32)/t19-/m1/s1
InChIKeyOJBFCSNAMSKDAL-LJQANCHMSA-N
MW430.55 g/mol
LogP4.94
Rot. Bonds6

About 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 156907245) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID156907245
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(CN2CCC(C(=O)O)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H30N2O3/c1-18-10-11-20(17-29-14-12-22(13-15-29)27(31)32)16-25(18)26(30)28-19(2)23-9-5-7-21-6-3-4-8-24(21)23/h3-11,16,19,22H,12-15,17H2,1-2H3,(H,28,30)(H,31,32)/t19-/m1/s1
InChIKeyOJBFCSNAMSKDAL-LJQANCHMSA-N
XLogP4.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid (CID 156907245) is 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid is Cc1ccc(CN2CCC(C(=O)O)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is OJBFCSNAMSKDAL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-18-10-11-20(17-29-14-12-22(13-15-29)27(31)32)16-25(18)26(30)28-19(2)23-9-5-7-21-6-3-4-8-24(21)23/h3-11,16,19,22H,12-15,17H2,1-2H3,(H,28,30)(H,31,32)/t19-/m1/s1.
What are the key properties of 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 156907245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).