tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

C30H35ClN2O3 — CID 68932144

IUPACtert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(Cl)cc2ccccc12
InChIInChI=1S/C30H35ClN2O3/c1-21(26-19-24(31)18-22-10-8-9-13-25(22)26)32-27(34)20-30(23-11-6-5-7-12-23)14-16-33(17-15-30)28(35)36-29(2,3)4/h5-13,18-19,21H,14-17,20H2,1-4H3,(H,32,34)
InChIKeyBJKMLHIMAFEPQC-UHFFFAOYSA-N
MW507.07 g/mol
LogP7.03
Rot. Bonds5

About tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 68932144) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID68932144
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC Nametert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(Cl)cc2ccccc12
InChIInChI=1S/C30H35ClN2O3/c1-21(26-19-24(31)18-22-10-8-9-13-25(22)26)32-27(34)20-30(23-11-6-5-7-12-23)14-16-33(17-15-30)28(35)36-29(2,3)4/h5-13,18-19,21H,14-17,20H2,1-4H3,(H,32,34)
InChIKeyBJKMLHIMAFEPQC-UHFFFAOYSA-N
XLogP7.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-2-methyl-4-phenylpiperidine-1-carboxylate
CID 68936467
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
N-[1-(3-chloronaphthalen-1-yl)ethyl]-2-(1-methyl-4-phenylpiperidin-4-yl)propanamide
CID 91264112
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate
CID 171038347
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 166354422
tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87716165
(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1-oxopent-4-en-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 69152970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (CID 68932144) is tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is CC(NC(=O)CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(Cl)cc2ccccc12.
What is the InChIKey of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is BJKMLHIMAFEPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-21(26-19-24(31)18-22-10-8-9-13-25(22)26)32-27(34)20-30(23-11-6-5-7-12-23)14-16-33(17-15-30)28(35)36-29(2,3)4/h5-13,18-19,21H,14-17,20H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 507.07 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-(3-chloronaphthalen-1-yl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 68932144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).