(3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid

C25H40BN3O5 — CID 162781677

IUPAC(3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC[C@]45CCN[C@@]4(C(=O)O)CN(C(=O)[C@@H]4CCCN4)C5)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C25H40BN3O5/c1-22(2)16-12-18(22)23(3)19(13-16)33-26(34-23)9-5-7-24-8-11-28-25(24,21(31)32)15-29(14-24)20(30)17-6-4-10-27-17/h16-19,27-28H,4-15H2,1-3H3,(H,31,32)/t16-,17+,18-,19+,23-,24-,25-/m1/s1
InChIKeyPTQORDGLTSOGRX-CEHQXSLBSA-N
MW473.42 g/mol
LogP1.89
Rot. Bonds6

About (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid

(3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid (PubChem CID 162781677) has the molecular formula C25H40BN3O5 and a molecular weight of 473.42 g/mol. Its IUPAC name is (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid
PubChem CID162781677
Molecular FormulaC25H40BN3O5
Molecular Weight473.42 g/mol
Exact Mass473.31
IUPAC Name(3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC[C@]45CCN[C@@]4(C(=O)O)CN(C(=O)[C@@H]4CCCN4)C5)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C25H40BN3O5/c1-22(2)16-12-18(22)23(3)19(13-16)33-26(34-23)9-5-7-24-8-11-28-25(24,21(31)32)15-29(14-24)20(30)17-6-4-10-27-17/h16-19,27-28H,4-15H2,1-3H3,(H,31,32)/t16-,17+,18-,19+,23-,24-,25-/m1/s1
InChIKeyPTQORDGLTSOGRX-CEHQXSLBSA-N
XLogP1.89
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid (CID 162781677) is (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid is CC1(C)[C@H]2C[C@@H]3OB(CCC[C@]45CCN[C@@]4(C(=O)O)CN(C(=O)[C@@H]4CCCN4)C5)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid?
The InChIKey is PTQORDGLTSOGRX-CEHQXSLBSA-N. The full InChI is InChI=1S/C25H40BN3O5/c1-22(2)16-12-18(22)23(3)19(13-16)33-26(34-23)9-5-7-24-8-11-28-25(24,21(31)32)15-29(14-24)20(30)17-6-4-10-27-17/h16-19,27-28H,4-15H2,1-3H3,(H,31,32)/t16-,17+,18-,19+,23-,24-,25-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid?
(3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid has a molecular weight of 473.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 162781677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).