3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid

C18H20N2O4 — CID 12017234

IUPAC3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccccc1-c1cccnc1C(=O)O
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-11-12-7-4-5-8-13(12)14-9-6-10-19-15(14)16(21)22/h4-10H,11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyZNGMJMBGPMDSIV-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.47
Rot. Bonds4

About 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid

3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 12017234) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID12017234
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccccc1-c1cccnc1C(=O)O
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-11-12-7-4-5-8-13(12)14-9-6-10-19-15(14)16(21)22/h4-10H,11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyZNGMJMBGPMDSIV-UHFFFAOYSA-N
XLogP3.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
3-[2-(hydroxymethyl)phenyl]pyridine-2-carboxylic acid
CID 53222725
propan-2-yl N-[[2-[2-(phenylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate
CID 142144649
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
CID 177053270
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]carbamate
CID 163257034
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[(2-cyclopentylsulfanyl-3-pyridinyl)methyl]carbamate
CID 58324958
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 66929171
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid (CID 12017234) is 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCc1ccccc1-c1cccnc1C(=O)O.
What is the InChIKey of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is ZNGMJMBGPMDSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-11-12-7-4-5-8-13(12)14-9-6-10-19-15(14)16(21)22/h4-10H,11H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid?
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 12017234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).