(3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C14H21NO4 — CID 129468979

IUPAC(3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C14H21NO4/c1-2-19-11-6-10(11)13(16)15-7-8-4-3-5-9(8)12(15)14(17)18/h8-12H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+,12+/m0/s1
InChIKeyPNUMFVOAYTVFLU-RNWYCLNJSA-N
MW267.32 g/mol
LogP1.12
Rot. Bonds4

About (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 129468979) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID129468979
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C14H21NO4/c1-2-19-11-6-10(11)13(16)15-7-8-4-3-5-9(8)12(15)14(17)18/h8-12H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+,12+/m0/s1
InChIKeyPNUMFVOAYTVFLU-RNWYCLNJSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 129468979) is (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)O.
What is the InChIKey of (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is PNUMFVOAYTVFLU-RNWYCLNJSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-19-11-6-10(11)13(16)15-7-8-4-3-5-9(8)12(15)14(17)18/h8-12H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+,12+/m0/s1.
What are the key properties of (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-2-[(1S,2R)-2-ethoxycyclopropanecarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 129468979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).