tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate

C20H25NO3 — CID 102250627

IUPACtert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)c1ccccc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21(14-16-10-6-4-7-11-16)15-18(22)17-12-8-5-9-13-17/h4-13,18,22H,14-15H2,1-3H3/t18-/m1/s1
InChIKeyKPJOWGPTMROYRW-GOSISDBHSA-N
MW327.42 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate

tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate (PubChem CID 102250627) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
PubChem CID102250627
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nametert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)c1ccccc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21(14-16-10-6-4-7-11-16)15-18(22)17-12-8-5-9-13-17/h4-13,18,22H,14-15H2,1-3H3/t18-/m1/s1
InChIKeyKPJOWGPTMROYRW-GOSISDBHSA-N
XLogP4.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium
CID 102024480
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
CID 67617922
N-benzyl-N-(2-hydroxy-2-phenylethyl)-4-methylbenzamide
CID 166198785
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate (CID 102250627) is tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](O)c1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate?
The InChIKey is KPJOWGPTMROYRW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21(14-16-10-6-4-7-11-16)15-18(22)17-12-8-5-9-13-17/h4-13,18,22H,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate?
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate has a molecular weight of 327.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate is sourced from PubChem (CID 102250627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).