tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C19H28N4O5 — CID 118252774

IUPACtert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)Oc1nc(N2C[C@@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O5/c1-12(2)27-17-14(23(25)26)6-7-16(20-17)21-10-13-8-9-22(15(13)11-21)18(24)28-19(3,4)5/h6-7,12-13,15H,8-11H2,1-5H3/t13-,15+/m0/s1
InChIKeyMWUQUGHGRJWECD-DZGCQCFKSA-N
MW392.46 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 118252774) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID118252774
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Nametert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)Oc1nc(N2C[C@@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O5/c1-12(2)27-17-14(23(25)26)6-7-16(20-17)21-10-13-8-9-22(15(13)11-21)18(24)28-19(3,4)5/h6-7,12-13,15H,8-11H2,1-5H3/t13-,15+/m0/s1
InChIKeyMWUQUGHGRJWECD-DZGCQCFKSA-N
XLogP3.22
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]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

N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]amino]ethyl]acetamide
CID 141419226
tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 155465189
tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 168741108
tert-butyl N-acetyl-N-[6-[methyl-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 179031299
4-(6-Methoxy-5-nitro-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 59613110
1-Methyl-4-[5-nitro-6-(propan-2-yloxy)pyridin-2-yl]piperazine
CID 86697999
tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118252760
(3aS,6aS)-2-tert-butyl-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 118252776
1-(4-(6-(2-Methoxyethoxy)-5-nitropyridin-2-yl)piperazin-1-yl)ethanone
CID 118252840
1-(4-(5-Nitro-6-(oxetan-3-yloxy)pyridin-2-yl)piperazin-1-yl)ethanone
CID 118252984
tert-butyl (3aR,6aR)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 118252999
(3aR,6aR)-2-tert-butyl-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 118253001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 118252774) is tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)Oc1nc(N2C[C@@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is MWUQUGHGRJWECD-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-12(2)27-17-14(23(25)26)6-7-16(20-17)21-10-13-8-9-22(15(13)11-21)18(24)28-19(3,4)5/h6-7,12-13,15H,8-11H2,1-5H3/t13-,15+/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-5-(5-nitro-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 118252774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).