tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C27H33NO2 — CID 58351223

IUPACtert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESCc1cccc(CCCN(C(=O)OC(C)(C)C)[C@H](C)c2cccc3ccccc23)c1
InChIInChI=1S/C27H33NO2/c1-20-11-8-12-22(19-20)13-10-18-28(26(29)30-27(3,4)5)21(2)24-17-9-15-23-14-6-7-16-25(23)24/h6-9,11-12,14-17,19,21H,10,13,18H2,1-5H3/t21-/m1/s1
InChIKeySWAMUFZMAJTAKQ-OAQYLSRUSA-N
MW403.57 g/mol
LogP7.08
Rot. Bonds6

About tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 58351223) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID58351223
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Nametert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESCc1cccc(CCCN(C(=O)OC(C)(C)C)[C@H](C)c2cccc3ccccc23)c1
InChIInChI=1S/C27H33NO2/c1-20-11-8-12-22(19-20)13-10-18-28(26(29)30-27(3,4)5)21(2)24-17-9-15-23-14-6-7-16-25(23)24/h6-9,11-12,14-17,19,21H,10,13,18H2,1-5H3/t21-/m1/s1
InChIKeySWAMUFZMAJTAKQ-OAQYLSRUSA-N
XLogP7.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 58351223) is tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is Cc1cccc(CCCN(C(=O)OC(C)(C)C)[C@H](C)c2cccc3ccccc23)c1.
What is the InChIKey of tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is SWAMUFZMAJTAKQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33NO2/c1-20-11-8-12-22(19-20)13-10-18-28(26(29)30-27(3,4)5)21(2)24-17-9-15-23-14-6-7-16-25(23)24/h6-9,11-12,14-17,19,21H,10,13,18H2,1-5H3/t21-/m1/s1.
What are the key properties of tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 403.57 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 58351223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).