tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate

C16H22N2O4 — CID 170832168

IUPACtert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CC#N)cc1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-13(19)14(20)12-6-4-11(5-7-12)8-9-17/h4-7,13-14,19-20H,8,10H2,1-3H3,(H,18,21)
InChIKeyJLMZMKHGLUTCJU-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.67
Rot. Bonds5

About tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 170832168) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID170832168
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CC#N)cc1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-13(19)14(20)12-6-4-11(5-7-12)8-9-17/h4-7,13-14,19-20H,8,10H2,1-3H3,(H,18,21)
InChIKeyJLMZMKHGLUTCJU-UHFFFAOYSA-N
XLogP1.67
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]propyl]carbamate
CID 170832813
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
CID 170832678
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832962
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate (CID 170832168) is tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CC#N)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is JLMZMKHGLUTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-13(19)14(20)12-6-4-11(5-7-12)8-9-17/h4-7,13-14,19-20H,8,10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).