(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H25N5O2 — CID 74249932

IUPAC(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(CCn3cnnc3)C[C@H]1CN(CC1CCC1)C2
InChIInChI=1S/C16H25N5O2/c22-15(23)16-9-19(4-5-20-11-17-18-12-20)7-14(16)8-21(10-16)6-13-2-1-3-13/h11-14H,1-10H2,(H,22,23)/t14-,16-/m0/s1
InChIKeyGKDIMIGIBCLOLF-HOCLYGCPSA-N
MW319.41 g/mol
LogP0.40
Rot. Bonds6

About (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 74249932) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID74249932
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(CCn3cnnc3)C[C@H]1CN(CC1CCC1)C2
InChIInChI=1S/C16H25N5O2/c22-15(23)16-9-19(4-5-20-11-17-18-12-20)7-14(16)8-21(10-16)6-13-2-1-3-13/h11-14H,1-10H2,(H,22,23)/t14-,16-/m0/s1
InChIKeyGKDIMIGIBCLOLF-HOCLYGCPSA-N
XLogP0.40
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-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

Related Compounds

(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867181
(3aR,6aR)-5-cyclopentyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867556
(3aR,6aR)-2-(cyclobutylmethyl)-5-pyridazin-3-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86283637
(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72881737
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aS,6aS)-5-[(3-chlorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111248
(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72848757
(3aR,6aR)-5-[(2-chloro-5-fluorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896381
(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133132359
(3aR,6aR)-2-(cyclobutylmethyl)-5-(2,3-difluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72874735
(3aS,6aS)-5-(3-chlorobenzoyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164639833
(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72903437

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 74249932) is (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12CN(CCn3cnnc3)C[C@H]1CN(CC1CCC1)C2.
What is the InChIKey of (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GKDIMIGIBCLOLF-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H25N5O2/c22-15(23)16-9-19(4-5-20-11-17-18-12-20)7-14(16)8-21(10-16)6-13-2-1-3-13/h11-14H,1-10H2,(H,22,23)/t14-,16-/m0/s1.
What are the key properties of (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 74249932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).