1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid

C17H22N2O5 — CID 66886712

IUPAC1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC2(C(=O)O)CCCC2=O)cn1
InChIInChI=1S/C17H22N2O5/c1-16(2,3)24-15(23)19-13-7-6-11(10-18-13)9-17(14(21)22)8-4-5-12(17)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,22)(H,18,19,23)
InChIKeyMRFPYDMTAUENBD-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.80
Rot. Bonds4

About 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid

1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid (PubChem CID 66886712) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid
PubChem CID66886712
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC2(C(=O)O)CCCC2=O)cn1
InChIInChI=1S/C17H22N2O5/c1-16(2,3)24-15(23)19-13-7-6-11(10-18-13)9-17(14(21)22)8-4-5-12(17)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,22)(H,18,19,23)
InChIKeyMRFPYDMTAUENBD-UHFFFAOYSA-N
XLogP2.80
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
tert-butyl N-[5-[(2-pyrrolidin-1-ylethylamino)methyl]-2-pyridinyl]carbamate
CID 150097350
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 66694551
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
1-[(5-bromo-2-pyridinyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574974
2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 22036015
2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 87355143
tert-butyl N-[3-[[5-(hydroxymethyl)-2-pyridinyl]amino]-3-oxopropyl]carbamate
CID 167767355
tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate
CID 102277330

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid (CID 66886712) is 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(CC2(C(=O)O)CCCC2=O)cn1.
What is the InChIKey of 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid?
The InChIKey is MRFPYDMTAUENBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-16(2,3)24-15(23)19-13-7-6-11(10-18-13)9-17(14(21)22)8-4-5-12(17)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,22)(H,18,19,23).
What are the key properties of 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid?
1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 66886712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).