(3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid

C13H21NO2 — CID 54028240

IUPAC(3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESC=C1CC2CN(C(=O)O)[C@H](C(C)(C)C)[C@H]2C1
InChIInChI=1S/C13H21NO2/c1-8-5-9-7-14(12(15)16)11(10(9)6-8)13(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,15,16)/t9?,10-,11-/m0/s1
InChIKeyLDSRNFJEULBBOL-DVRYWGNFSA-N
MW223.32 g/mol
LogP2.98
Rot. Bonds

About (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid

(3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 54028240) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID54028240
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESC=C1CC2CN(C(=O)O)[C@H](C(C)(C)C)[C@H]2C1
InChIInChI=1S/C13H21NO2/c1-8-5-9-7-14(12(15)16)11(10(9)6-8)13(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,15,16)/t9?,10-,11-/m0/s1
InChIKeyLDSRNFJEULBBOL-DVRYWGNFSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (CID 54028240) is (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is C=C1CC2CN(C(=O)O)[C@H](C(C)(C)C)[C@H]2C1.
What is the InChIKey of (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is LDSRNFJEULBBOL-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8-5-9-7-14(12(15)16)11(10(9)6-8)13(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,15,16)/t9?,10-,11-/m0/s1.
What are the key properties of (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
(3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 223.32 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 54028240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).