tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C29H36N2O2 — CID 91529598

IUPACtert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CNCC1Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H36N2O2/c1-21(26-16-10-14-23-13-8-9-15-27(23)26)31(28(32)33-29(2,3)4)20-25-19-30-18-24(25)17-22-11-6-5-7-12-22/h5-16,21,24-25,30H,17-20H2,1-4H3/t21-,24?,25?/m1/s1
InChIKeyMGXBVMVZYLBYEM-BURHJUHKSA-N
MW444.62 g/mol
LogP6.22
Rot. Bonds6

About tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 91529598) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID91529598
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Nametert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CNCC1Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H36N2O2/c1-21(26-16-10-14-23-13-8-9-15-27(23)26)31(28(32)33-29(2,3)4)20-25-19-30-18-24(25)17-22-11-6-5-7-12-22/h5-16,21,24-25,30H,17-20H2,1-4H3/t21-,24?,25?/m1/s1
InChIKeyMGXBVMVZYLBYEM-BURHJUHKSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
CID 59178521
tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 59178632
methyl 4-[[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]methyl]benzoate
CID 68913897
tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 58351223
6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
CID 66905933
tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 86628546
tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
CID 59178694
methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate
CID 68910563
ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate
CID 68914381
methyl 3-methoxy-4-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]amino]benzoate
CID 66905894
tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 123543585
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 91529598) is tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@H](c1cccc2ccccc12)N(CC1CNCC1Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is MGXBVMVZYLBYEM-BURHJUHKSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-21(26-16-10-14-23-13-8-9-15-27(23)26)31(28(32)33-29(2,3)4)20-25-19-30-18-24(25)17-22-11-6-5-7-12-22/h5-16,21,24-25,30H,17-20H2,1-4H3/t21-,24?,25?/m1/s1.
What are the key properties of tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 444.62 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 91529598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).