dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C21H30N2O6 — CID 54763818

IUPACdimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCCCN(C(=O)OC(C)(C)C)c1cc2c(cn1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C21H30N2O6/c1-7-8-9-23(19(26)29-20(2,3)4)16-10-14-11-21(17(24)27-5,18(25)28-6)12-15(14)13-22-16/h10,13H,7-9,11-12H2,1-6H3
InChIKeyUNVQJEQWRKJNEU-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.05
Rot. Bonds6

About dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 54763818) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID54763818
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namedimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCCCCN(C(=O)OC(C)(C)C)c1cc2c(cn1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C21H30N2O6/c1-7-8-9-23(19(26)29-20(2,3)4)16-10-14-11-21(17(24)27-5,18(25)28-6)12-15(14)13-22-16/h10,13H,7-9,11-12H2,1-6H3
InChIKeyUNVQJEQWRKJNEU-UHFFFAOYSA-N
XLogP3.05
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-butyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 75487100
tert-butyl N-butyl-N-[5-[1-(2-methylpropyl)pyrrolidin-2-yl]-2-pyridinyl]carbamate
CID 102540996
tert-butyl N-butyl-N-(3-hydroxyphenyl)carbamate
CID 125116625
tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
CID 102541014
tert-butyl N-(5-amino-2-pyridinyl)-N-[2-(dimethylamino)ethyl]carbamate
CID 170324871
tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate
CID 102540827
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate
CID 170537255
tert-butyl N-[5-(1-ethylpiperidin-2-yl)-2-pyridinyl]-N-propylcarbamate
CID 102540843
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methoxyethyl)carbamate
CID 156580264
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
(E)-3-[6-[[(3R)-3-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 69338767

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 54763818) is dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is CCCCN(C(=O)OC(C)(C)C)c1cc2c(cn1)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is UNVQJEQWRKJNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-7-8-9-23(19(26)29-20(2,3)4)16-10-14-11-21(17(24)27-5,18(25)28-6)12-15(14)13-22-16/h10,13H,7-9,11-12H2,1-6H3.
What are the key properties of dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 54763818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).