4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid

C24H32N4O8 — CID 160827228

IUPAC4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1.CC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/2C12H16N2O4/c2*1-12(2,3)18-11(17)14-7-8-4-5-13-9(6-8)10(15)16/h2*4-6H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeySGILMPQDBPVBRX-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.61
Rot. Bonds6

About 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid

4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid (PubChem CID 160827228) has the molecular formula C24H32N4O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
PubChem CID160827228
Molecular FormulaC24H32N4O8
Molecular Weight504.54 g/mol
Exact Mass504.22
IUPAC Name4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1.CC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/2C12H16N2O4/c2*1-12(2,3)18-11(17)14-7-8-4-5-13-9(6-8)10(15)16/h2*4-6H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeySGILMPQDBPVBRX-UHFFFAOYSA-N
XLogP3.61
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
CID 59461467
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
tert-butyl N-[[4-(phenoxymethyl)-2-pyridinyl]methyl]carbamate
CID 156818686
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
tert-butyl N-[[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methyl]carbamate;[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]methanamine;hydrochloride
CID 157363354
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 146388370
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid (CID 160827228) is 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1.CC(C)(C)OC(=O)NCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?
The InChIKey is SGILMPQDBPVBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N2O4/c2*1-12(2,3)18-11(17)14-7-8-4-5-13-9(6-8)10(15)16/h2*4-6H,7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid?
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 160827228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).