tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate

C18H22N2O4 — CID 118411498

IUPACtert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)c(CO)nc1-c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-14-9-13(10-21)15(11-22)19-16(14)12-7-5-4-6-8-12/h4-9,21-22H,10-11H2,1-3H3,(H,20,23)
InChIKeyVHIXNEIBTPVTRV-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate

tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate (PubChem CID 118411498) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate
PubChem CID118411498
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nametert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)c(CO)nc1-c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-14-9-13(10-21)15(11-22)19-16(14)12-7-5-4-6-8-12/h4-9,21-22H,10-11H2,1-3H3,(H,20,23)
InChIKeyVHIXNEIBTPVTRV-UHFFFAOYSA-N
XLogP3.08
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylpyridine-3-carboxylic acid
CID 174848099
tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
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tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-(2-amino-4-phenyl-5-propylphenyl)carbamate
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tert-butyl N-[2-[(Z)-2-[2-(hydroxymethyl)phenyl]ethenyl]phenyl]carbamate
CID 134839697
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
CID 122220716
tert-butyl N-[6-bromo-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 133056033
tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
CID 160681330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate (CID 118411498) is tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CO)c(CO)nc1-c1ccccc1.
What is the InChIKey of tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate?
The InChIKey is VHIXNEIBTPVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-14-9-13(10-21)15(11-22)19-16(14)12-7-5-4-6-8-12/h4-9,21-22H,10-11H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate?
tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate has a molecular weight of 330.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5,6-bis(hydroxymethyl)-2-phenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 118411498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).