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

C16H18N2O4 — CID 177053270

IUPAC3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cc2ccccc2nc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-16(2,3)22-15(21)17-9-11-8-10-6-4-5-7-12(10)18-13(11)14(19)20/h4-8H,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyGNWQIQNIZNJCSQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.96
Rot. Bonds3

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

3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid (PubChem CID 177053270) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
PubChem CID177053270
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cc2ccccc2nc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-16(2,3)22-15(21)17-9-11-8-10-6-4-5-7-12(10)18-13(11)14(19)20/h4-8H,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyGNWQIQNIZNJCSQ-UHFFFAOYSA-N
XLogP2.96
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(acridin-4-ylmethyl)carbamate
CID 154037573
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
CID 12017234
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 66929171
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[(2-amino-6-chloroquinolin-3-yl)methyl]carbamate
CID 123920794
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 166457915
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid?
The IUPAC name of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid (CID 177053270) is 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid?
The canonical SMILES for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid is CC(C)(C)OC(=O)NCc1cc2ccccc2nc1C(=O)O.
What is the InChIKey of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid?
The InChIKey is GNWQIQNIZNJCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,3)22-15(21)17-9-11-8-10-6-4-5-7-12(10)18-13(11)14(19)20/h4-8H,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid?
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 177053270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).