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

C23H37BN2O6 — CID 174106392

IUPAC(3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
SMILESCCN1CC[C@@]2(CCCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H]1CN(C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C23H37BN2O6/c1-5-25-10-8-23(16(25)13-26(20(29)30)18(23)19(27)28)7-6-9-24-31-17-12-14-11-15(21(14,2)3)22(17,4)32-24/h14-18H,5-13H2,1-4H3,(H,27,28)(H,29,30)/t14-,15-,16-,17+,18+,22-,23-/m0/s1
InChIKeyOKRZLGGBQPKGNF-AYFUHRPLSA-N
MW448.37 g/mol
LogP3.02
Rot. Bonds6

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

(3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid (PubChem CID 174106392) has the molecular formula C23H37BN2O6 and a molecular weight of 448.37 g/mol. Its IUPAC name is (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
PubChem CID174106392
Molecular FormulaC23H37BN2O6
Molecular Weight448.37 g/mol
Exact Mass448.27
IUPAC Name(3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
SMILESCCN1CC[C@@]2(CCCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H]1CN(C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C23H37BN2O6/c1-5-25-10-8-23(16(25)13-26(20(29)30)18(23)19(27)28)7-6-9-24-31-17-12-14-11-15(21(14,2)3)22(17,4)32-24/h14-18H,5-13H2,1-4H3,(H,27,28)(H,29,30)/t14-,15-,16-,17+,18+,22-,23-/m0/s1
InChIKeyOKRZLGGBQPKGNF-AYFUHRPLSA-N
XLogP3.02
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
CID 174106402
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
(2S,3R)-3-methyl-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793077
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid
CID 134903261
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190
2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid
CID 134903476
(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
4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate
CID 174137071

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid?
The IUPAC name of (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid (CID 174106392) is (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid.
What is the SMILES notation for (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid?
The canonical SMILES for (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid is CCN1CC[C@@]2(CCCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H]1CN(C(=O)O)[C@@H]2C(=O)O.
What is the InChIKey of (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid?
The InChIKey is OKRZLGGBQPKGNF-AYFUHRPLSA-N. The full InChI is InChI=1S/C23H37BN2O6/c1-5-25-10-8-23(16(25)13-26(20(29)30)18(23)19(27)28)7-6-9-24-31-17-12-14-11-15(21(14,2)3)22(17,4)32-24/h14-18H,5-13H2,1-4H3,(H,27,28)(H,29,30)/t14-,15-,16-,17+,18+,22-,23-/m0/s1.
What are the key properties of (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid?
(3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid has a molecular weight of 448.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid is sourced from PubChem (CID 174106392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).