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

C31H37N3O4 — CID 156907119

IUPACtert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C31H37N3O4/c1-20-13-14-24(33-28(35)23-15-17-34(18-16-23)30(37)38-31(3,4)5)19-27(20)29(36)32-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23H,15-18H2,1-5H3,(H,32,36)(H,33,35)/t21-/m1/s1
InChIKeySDAYPNKVNDKWJY-OAQYLSRUSA-N
MW515.65 g/mol
LogP6.22
Rot. Bonds5

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

tert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 156907119) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID156907119
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Nametert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C31H37N3O4/c1-20-13-14-24(33-28(35)23-15-17-34(18-16-23)30(37)38-31(3,4)5)19-27(20)29(36)32-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23H,15-18H2,1-5H3,(H,32,36)(H,33,35)/t21-/m1/s1
InChIKeySDAYPNKVNDKWJY-OAQYLSRUSA-N
XLogP6.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.22
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]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 156907119) is tert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate is Cc1ccc(NC(=O)C2CCN(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]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is SDAYPNKVNDKWJY-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-20-13-14-24(33-28(35)23-15-17-34(18-16-23)30(37)38-31(3,4)5)19-27(20)29(36)32-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23H,15-18H2,1-5H3,(H,32,36)(H,33,35)/t21-/m1/s1.
What are the key properties of tert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 6.22, 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]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 156907119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).