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

C11H21BN2O4 — CID 67513622

IUPAC(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@H]2CNC[C@H]2[C@@H]1CCCB(O)O
InChIInChI=1S/C11H21BN2O4/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17)18/h7-9,14,17-18H,1-6,13H2,(H,15,16)/t7-,8+,9-,11-/m0/s1
InChIKeyXIEAQQGNISCWOO-DKIAZLNASA-N
MW256.11 g/mol
LogP-1.12
Rot. Bonds5

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

(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 67513622) has the molecular formula C11H21BN2O4 and a molecular weight of 256.11 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID67513622
Molecular FormulaC11H21BN2O4
Molecular Weight256.11 g/mol
Exact Mass256.16
IUPAC Name(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@H]2CNC[C@H]2[C@@H]1CCCB(O)O
InChIInChI=1S/C11H21BN2O4/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17)18/h7-9,14,17-18H,1-6,13H2,(H,15,16)/t7-,8+,9-,11-/m0/s1
InChIKeyXIEAQQGNISCWOO-DKIAZLNASA-N
XLogP-1.12
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (CID 67513622) is (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is N[C@@]1(C(=O)O)C[C@H]2CNC[C@H]2[C@@H]1CCCB(O)O.
What is the InChIKey of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is XIEAQQGNISCWOO-DKIAZLNASA-N. The full InChI is InChI=1S/C11H21BN2O4/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17)18/h7-9,14,17-18H,1-6,13H2,(H,15,16)/t7-,8+,9-,11-/m0/s1.
What are the key properties of (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 256.11 g/mol, XLogP of -1.12, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 67513622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).