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

C25H26N2O3 — CID 156907236

IUPAC1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(CN2CC(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C25H26N2O3/c1-16-10-11-18(13-27-14-20(15-27)25(29)30)12-23(16)24(28)26-17(2)21-9-5-7-19-6-3-4-8-22(19)21/h3-12,17,20H,13-15H2,1-2H3,(H,26,28)(H,29,30)/t17-/m1/s1
InChIKeyOMIVCSRQTLFXRP-QGZVFWFLSA-N
MW402.49 g/mol
LogP4.16
Rot. Bonds6

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

1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 156907236) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID156907236
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(CN2CC(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C25H26N2O3/c1-16-10-11-18(13-27-14-20(15-27)25(29)30)12-23(16)24(28)26-17(2)21-9-5-7-19-6-3-4-8-22(19)21/h3-12,17,20H,13-15H2,1-2H3,(H,26,28)(H,29,30)/t17-/m1/s1
InChIKeyOMIVCSRQTLFXRP-QGZVFWFLSA-N
XLogP4.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.16
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]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 156907236) is 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1ccc(CN2CC(C(=O)O)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is OMIVCSRQTLFXRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16-10-11-18(13-27-14-20(15-27)25(29)30)12-23(16)24(28)26-17(2)21-9-5-7-19-6-3-4-8-22(19)21/h3-12,17,20H,13-15H2,1-2H3,(H,26,28)(H,29,30)/t17-/m1/s1.
What are the key properties of 1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 4.16, 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]azetidine-3-carboxylic acid is sourced from PubChem (CID 156907236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).