2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid

C15H25NO4 — CID 66705283

IUPAC2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid
SMILESCCOC(=O)C1C2CCC(C(=O)O)C2CN1C(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-20-14(19)12-9-6-7-10(13(17)18)11(9)8-16(12)15(2,3)4/h9-12H,5-8H2,1-4H3,(H,17,18)
InChIKeyBFXRYMVGGWKZHP-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.76
Rot. Bonds3

About 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid

2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid (PubChem CID 66705283) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid
PubChem CID66705283
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid
SMILESCCOC(=O)C1C2CCC(C(=O)O)C2CN1C(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-20-14(19)12-9-6-7-10(13(17)18)11(9)8-16(12)15(2,3)4/h9-12H,5-8H2,1-4H3,(H,17,18)
InChIKeyBFXRYMVGGWKZHP-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid with MolForge

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Related Compounds

2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride
CID 155858288
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
1-O-tert-butyl 4-O-ethyl 3-[(1S)-2-methylcyclopropyl]piperidine-1,4-dicarboxylate
CID 144700657
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid (CID 66705283) is 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid is CCOC(=O)C1C2CCC(C(=O)O)C2CN1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid?
The InChIKey is BFXRYMVGGWKZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-20-14(19)12-9-6-7-10(13(17)18)11(9)8-16(12)15(2,3)4/h9-12H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid?
2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-6-carboxylic acid is sourced from PubChem (CID 66705283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).