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

C29H36N2O2 — CID 59178521

IUPACtert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCNCC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H36N2O2/c1-21(25-16-10-14-22-13-8-9-15-26(22)25)31(28(32)33-29(2,3)4)20-24-17-18-30-19-27(24)23-11-6-5-7-12-23/h5-16,21,24,27,30H,17-20H2,1-4H3/t21-,24?,27?/m1/s1
InChIKeyHQTNYPRWVKYMPB-SKAWFLRFSA-N
MW444.62 g/mol
LogP6.53
Rot. Bonds5

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

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate (PubChem CID 59178521) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
PubChem CID59178521
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Nametert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCNCC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H36N2O2/c1-21(25-16-10-14-22-13-8-9-15-26(22)25)31(28(32)33-29(2,3)4)20-24-17-18-30-19-27(24)23-11-6-5-7-12-23/h5-16,21,24,27,30H,17-20H2,1-4H3/t21-,24?,27?/m1/s1
InChIKeyHQTNYPRWVKYMPB-SKAWFLRFSA-N
XLogP6.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate (CID 59178521) is tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate is C[C@H](c1cccc2ccccc12)N(CC1CCNCC1c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate?
The InChIKey is HQTNYPRWVKYMPB-SKAWFLRFSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-21(25-16-10-14-22-13-8-9-15-26(22)25)31(28(32)33-29(2,3)4)20-24-17-18-30-19-27(24)23-11-6-5-7-12-23/h5-16,21,24,27,30H,17-20H2,1-4H3/t21-,24?,27?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate?
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate has a molecular weight of 444.62 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 59178521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).