(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

C19H28N4O5 — CID 118252776

IUPAC(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
SMILESCC(C)Oc1nc(N2C[C@@H]3CC(C(C)(C)C)N(C(=O)O)[C@@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O5/c1-11(2)28-17-13(23(26)27)6-7-16(20-17)21-9-12-8-15(19(3,4)5)22(18(24)25)14(12)10-21/h6-7,11-12,14-15H,8-10H2,1-5H3,(H,24,25)/t12-,14+,15?/m0/s1
InChIKeyQXUINZOJDQELKO-DJIKBVBFSA-N
MW392.46 g/mol
LogP3.38
Rot. Bonds4

About (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

(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 (PubChem CID 118252776) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118252776
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name(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
SMILESCC(C)Oc1nc(N2C[C@@H]3CC(C(C)(C)C)N(C(=O)O)[C@@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N4O5/c1-11(2)28-17-13(23(26)27)6-7-16(20-17)21-9-12-8-15(19(3,4)5)22(18(24)25)14(12)10-21/h6-7,11-12,14-15H,8-10H2,1-5H3,(H,24,25)/t12-,14+,15?/m0/s1
InChIKeyQXUINZOJDQELKO-DJIKBVBFSA-N
XLogP3.38
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 118252762
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
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
tert-butyl (3aS,6aS)-5-(5-amino-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 118253011
(3aS,6aS)-5-(5-amino-6-propan-2-yloxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 118253012
Tert-butyl 4-(6-ethoxy-5-nitropyridin-2-yl)piperazine-1-carboxylate
CID 118253099
tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104
(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 118253107
tert-butyl (3aR,6aR)-5-(5-amino-6-propan-2-yloxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 118253157
(3aR,6aR)-5-(5-amino-6-propan-2-yloxy-2-pyridinyl)-2-tert-butyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 118253158

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1nc(N2C[C@@H]3CC(C(C)(C)C)N(C(=O)O)[C@@H]3C2)ccc1[N+](=O)[O-].
What is the InChIKey of (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?
The InChIKey is QXUINZOJDQELKO-DJIKBVBFSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-11(2)28-17-13(23(26)27)6-7-16(20-17)21-9-12-8-15(19(3,4)5)22(18(24)25)14(12)10-21/h6-7,11-12,14-15H,8-10H2,1-5H3,(H,24,25)/t12-,14+,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.46 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118252776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).