tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate

C21H36N2O6 — CID 160954727

IUPACtert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)NCCOCc1ccccc1
InChIInChI=1S/C14H21NO3.C7H15NO3/c1-14(2,3)18-13(16)15-9-10-17-11-12-7-5-4-6-8-12;1-7(2,3)11-6(10)8-4-5-9/h4-8H,9-11H2,1-3H3,(H,15,16);9H,4-5H2,1-3H3,(H,8,10)
InChIKeySWFSIOSMZBFFOZ-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.23
Rot. Bonds7

About tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate

tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate (PubChem CID 160954727) has the molecular formula C21H36N2O6 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
PubChem CID160954727
Molecular FormulaC21H36N2O6
Molecular Weight412.53 g/mol
Exact Mass412.26
IUPAC Nametert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)NCCOCc1ccccc1
InChIInChI=1S/C14H21NO3.C7H15NO3/c1-14(2,3)18-13(16)15-9-10-17-11-12-7-5-4-6-8-12;1-7(2,3)11-6(10)8-4-5-9/h4-8H,9-11H2,1-3H3,(H,15,16);9H,4-5H2,1-3H3,(H,8,10)
InChIKeySWFSIOSMZBFFOZ-UHFFFAOYSA-N
XLogP3.23
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[2-[[4-(hydroxymethyl)phenyl]methoxy]ethyl]carbamate
CID 172597356
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[2-(1-hydroxy-3-phenylmethoxypropan-2-yl)oxyethyl]carbamate
CID 86645501
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
CID 130537205
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoic acid
CID 66744702
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate?
The IUPAC name of tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate (CID 160954727) is tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate is CC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)NCCOCc1ccccc1.
What is the InChIKey of tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate?
The InChIKey is SWFSIOSMZBFFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C7H15NO3/c1-14(2,3)18-13(16)15-9-10-17-11-12-7-5-4-6-8-12;1-7(2,3)11-6(10)8-4-5-9/h4-8H,9-11H2,1-3H3,(H,15,16);9H,4-5H2,1-3H3,(H,8,10).
What are the key properties of tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate?
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate has a molecular weight of 412.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate is sourced from PubChem (CID 160954727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).