benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C16H19N3O4 — CID 10805435

IUPACbenzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCNC(=O)N1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c1-17-15(21)19-12-7-8-18(13(12)9-14(19)20)16(22)23-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,21)/t12-,13+/m0/s1
InChIKeyCSMOMHQTFZCQDP-QWHCGFSZSA-N
MW317.34 g/mol
LogP1.34
Rot. Bonds2

About benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 10805435) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID10805435
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Namebenzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCNC(=O)N1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c1-17-15(21)19-12-7-8-18(13(12)9-14(19)20)16(22)23-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,21)/t12-,13+/m0/s1
InChIKeyCSMOMHQTFZCQDP-QWHCGFSZSA-N
XLogP1.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate 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

benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 3-methoxy-2-(methylcarbamoyl)azetidine-1-carboxylate
CID 69328945
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 57332592
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl (2R,5R)-5-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 118193066

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 10805435) is benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is CNC(=O)N1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is CSMOMHQTFZCQDP-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-17-15(21)19-12-7-8-18(13(12)9-14(19)20)16(22)23-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,21)/t12-,13+/m0/s1.
What are the key properties of benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aR)-4-(methylcarbamoyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 10805435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).