tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate

C17H26ClNO4 — CID 171477754

IUPACtert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C17H26ClNO4/c1-17(2,3)23-16(21)19(10-9-18)11-15(20)13-22-12-14-7-5-4-6-8-14/h4-8,15,20H,9-13H2,1-3H3/t15-/m1/s1
InChIKeyGWAUUSJDXJJBMU-OAHLLOKOSA-N
MW343.85 g/mol
LogP3.04
Rot. Bonds8

About tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate

tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate (PubChem CID 171477754) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate
PubChem CID171477754
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C17H26ClNO4/c1-17(2,3)23-16(21)19(10-9-18)11-15(20)13-22-12-14-7-5-4-6-8-14/h4-8,15,20H,9-13H2,1-3H3/t15-/m1/s1
InChIKeyGWAUUSJDXJJBMU-OAHLLOKOSA-N
XLogP3.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate
CID 142297238
N-(2-hydroxyethyl)-N-(2-hydroxy-3-phenylmethoxypropyl)-3,3-dimethylbutanamide
CID 69371336
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate;ethane;phenylphosphane
CID 142297237
tert-butyl N-[2-hydroxy-3-(1-oxo-1,3-diphenylpropan-2-yl)oxypropyl]-N-propylcarbamate
CID 86748044
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate
CID 171841242
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate?
The IUPAC name of tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate (CID 171477754) is tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate is CC(C)(C)OC(=O)N(CCCl)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate?
The InChIKey is GWAUUSJDXJJBMU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26ClNO4/c1-17(2,3)23-16(21)19(10-9-18)11-15(20)13-22-12-14-7-5-4-6-8-14/h4-8,15,20H,9-13H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate?
tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate has a molecular weight of 343.85 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate is sourced from PubChem (CID 171477754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).