(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid

C13H21NO4 — CID 99945788

IUPAC(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CCC[C@H]12
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-8-7-13(10(15)16)6-4-5-9(13)14/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyHERZQHQDMXBYJF-TVQRCGJNSA-N
MW255.31 g/mol
LogP2.25
Rot. Bonds1

About (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid

(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid (PubChem CID 99945788) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
PubChem CID99945788
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CCC[C@H]12
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-8-7-13(10(15)16)6-4-5-9(13)14/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyHERZQHQDMXBYJF-TVQRCGJNSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid
CID 124656133
1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid
CID 83669338
tert-butyl (3aR,6aR)-3a-amino-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 124703885
3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid
CID 155894489
tert-butyl 2-(1-aminocyclopentyl)pyrrolidine-1-carboxylate
CID 115071770
tert-butyl 2-(1-aminocyclopropyl)azepane-1-carboxylate
CID 84708288
tert-butyl (2R)-2-[1-(hydroxymethyl)cyclopropyl]pyrrolidine-1-carboxylate
CID 156693185
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-[1-(prop-2-enoylamino)cyclopropyl]pyrrolidine-1-carboxylate
CID 146102177
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719547

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid (CID 99945788) is (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CCC[C@H]12.
What is the InChIKey of (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
The InChIKey is HERZQHQDMXBYJF-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-8-7-13(10(15)16)6-4-5-9(13)14/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13+/m0/s1.
What are the key properties of (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid?
(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 99945788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).