tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate

C20H25NO2 — CID 134870870

IUPACtert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO2/c1-16(18-13-9-6-10-14-18)21(19(22)23-20(2,3)4)15-17-11-7-5-8-12-17/h5-14,16H,15H2,1-4H3/t16-/m0/s1
InChIKeyWOIHUJZZVZTWMZ-INIZCTEOSA-N
MW311.43 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate

tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate (PubChem CID 134870870) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate
PubChem CID134870870
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nametert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO2/c1-16(18-13-9-6-10-14-18)21(19(22)23-20(2,3)4)15-17-11-7-5-8-12-17/h5-14,16H,15H2,1-4H3/t16-/m0/s1
InChIKeyWOIHUJZZVZTWMZ-INIZCTEOSA-N
XLogP5.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate (CID 134870870) is tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate is C[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate?
The InChIKey is WOIHUJZZVZTWMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25NO2/c1-16(18-13-9-6-10-14-18)21(19(22)23-20(2,3)4)15-17-11-7-5-8-12-17/h5-14,16H,15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate?
tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 311.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 134870870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).