tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane

C28H42Cl2N2O5 — CID 123744820

IUPACtert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccccc1.CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.ClCCl
InChIInChI=1S/C14H21NO2.C13H19NO3.CH2Cl2/c1-5-12(11-9-7-6-8-10-11)15-13(16)17-14(2,3)4;1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10;2-1-3/h6-10,12H,5H2,1-4H3,(H,15,16);4-8,11,15H,9H2,1-3H3,(H,14,16);1H2/t12-;11-;/m11./s1
InChIKeyXPJYWBDEHYGNIG-BFRNMVGLSA-N
MW557.56 g/mol
LogP7.33
Rot. Bonds6

About tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane

tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane (PubChem CID 123744820) has the molecular formula C28H42Cl2N2O5 and a molecular weight of 557.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
PubChem CID123744820
Molecular FormulaC28H42Cl2N2O5
Molecular Weight557.56 g/mol
Exact Mass556.25
IUPAC Nametert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccccc1.CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.ClCCl
InChIInChI=1S/C14H21NO2.C13H19NO3.CH2Cl2/c1-5-12(11-9-7-6-8-10-11)15-13(16)17-14(2,3)4;1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10;2-1-3/h6-10,12H,5H2,1-4H3,(H,15,16);4-8,11,15H,9H2,1-3H3,(H,14,16);1H2/t12-;11-;/m11./s1
InChIKeyXPJYWBDEHYGNIG-BFRNMVGLSA-N
XLogP7.33
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane?
The IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane (CID 123744820) is tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane.
What is the SMILES notation for tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane?
The canonical SMILES for tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane is CC(C)(C)OC(=O)N[C@H](CO)c1ccccc1.CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.ClCCl.
What is the InChIKey of tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane?
The InChIKey is XPJYWBDEHYGNIG-BFRNMVGLSA-N. The full InChI is InChI=1S/C14H21NO2.C13H19NO3.CH2Cl2/c1-5-12(11-9-7-6-8-10-11)15-13(16)17-14(2,3)4;1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10;2-1-3/h6-10,12H,5H2,1-4H3,(H,15,16);4-8,11,15H,9H2,1-3H3,(H,14,16);1H2/t12-;11-;/m11./s1.
What are the key properties of tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane?
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane has a molecular weight of 557.56 g/mol, XLogP of 7.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane is sourced from PubChem (CID 123744820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).