2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid

C15H25NO4 — CID 138013780

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CCCCCC2(C(=O)O)C1
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(19)16-9-11-7-5-4-6-8-15(11,10-16)12(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyRLUXAMDTTUIQBK-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.89
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid (PubChem CID 138013780) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
PubChem CID138013780
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CCCCCC2(C(=O)O)C1
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(19)16-9-11-7-5-4-6-8-15(11,10-16)12(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyRLUXAMDTTUIQBK-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 119044067
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596
3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719547
tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 154468879
tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 100658635

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid (CID 138013780) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid is CC(C)(C)OC(=O)N1CC2CCCCCC2(C(=O)O)C1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid?
The InChIKey is RLUXAMDTTUIQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-14(2,3)20-13(19)16-9-11-7-5-4-6-8-15(11,10-16)12(17)18/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138013780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).