tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate

C30H37N3O3 — CID 156907058

IUPACtert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C30H37N3O3/c1-20-13-14-24(32-23-15-17-33(18-16-23)29(35)36-30(3,4)5)19-27(20)28(34)31-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23,32H,15-18H2,1-5H3,(H,31,34)/t21-/m1/s1
InChIKeyIJGFGRQBZFDSKS-OAQYLSRUSA-N
MW487.64 g/mol
LogP6.45
Rot. Bonds5

About tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate (PubChem CID 156907058) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate
PubChem CID156907058
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Nametert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C30H37N3O3/c1-20-13-14-24(32-23-15-17-33(18-16-23)29(35)36-30(3,4)5)19-27(20)28(34)31-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23,32H,15-18H2,1-5H3,(H,31,34)/t21-/m1/s1
InChIKeyIJGFGRQBZFDSKS-OAQYLSRUSA-N
XLogP6.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate (CID 156907058) is tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate is Cc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate?
The InChIKey is IJGFGRQBZFDSKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-20-13-14-24(32-23-15-17-33(18-16-23)29(35)36-30(3,4)5)19-27(20)28(34)31-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23,32H,15-18H2,1-5H3,(H,31,34)/t21-/m1/s1.
What are the key properties of tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 156907058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).