(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

C12H19NO5 — CID 125424158

IUPAC(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCO[C@]2(C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-6-8-4-5-17-12(8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12+/m0/s1
InChIKeySYOPAOPASCMOFV-QPUJVOFHSA-N
MW257.29 g/mol
LogP1.10
Rot. Bonds1

About (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (PubChem CID 125424158) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
PubChem CID125424158
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCO[C@]2(C(=O)O)C1
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-6-8-4-5-17-12(8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12+/m0/s1
InChIKeySYOPAOPASCMOFV-QPUJVOFHSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid with MolForge

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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
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 155821613
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
(3R,4R)-4-amino-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175374024
tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 155742097
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 53408539
tert-butyl 3-(2-methyloxiran-2-yl)piperidine-1-carboxylate
CID 54983250
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (CID 125424158) is (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2CCO[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The InChIKey is SYOPAOPASCMOFV-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-6-8-4-5-17-12(8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-,12+/m0/s1.
What are the key properties of (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 125424158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).