(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

C19H30N4O3 — CID 118253012

IUPAC(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
SMILESCC(C)Oc1nc(N2C[C@@H]3CC(C(C)(C)C)N(C(=O)O)[C@@H]3C2)ccc1N
InChIInChI=1S/C19H30N4O3/c1-11(2)26-17-13(20)6-7-16(21-17)22-9-12-8-15(19(3,4)5)23(18(24)25)14(12)10-22/h6-7,11-12,14-15H,8-10,20H2,1-5H3,(H,24,25)/t12-,14+,15?/m0/s1
InChIKeyUGSZERMNWAAJEU-DJIKBVBFSA-N
MW362.47 g/mol
LogP3.05
Rot. Bonds3

About (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

(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 (PubChem CID 118253012) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118253012
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name(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
SMILESCC(C)Oc1nc(N2C[C@@H]3CC(C(C)(C)C)N(C(=O)O)[C@@H]3C2)ccc1N
InChIInChI=1S/C19H30N4O3/c1-11(2)26-17-13(20)6-7-16(21-17)22-9-12-8-15(19(3,4)5)23(18(24)25)14(12)10-22/h6-7,11-12,14-15H,8-10,20H2,1-5H3,(H,24,25)/t12-,14+,15?/m0/s1
InChIKeyUGSZERMNWAAJEU-DJIKBVBFSA-N
XLogP3.05
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

N-[1-(5-amino-6-ethoxy-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 22598689
N-[1-(5-amino-6-ethoxy-2-pyridinyl)pyrrolidin-2-yl]-N-methylacetamide
CID 67400418
Tert-butyl 4-(5-amino-6-ethoxypyridin-2-yl)piperazine-1-carboxylate
CID 104933340
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1nc(N2C[C@@H]3CC(C(C)(C)C)N(C(=O)O)[C@@H]3C2)ccc1N.
What is the InChIKey of (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?
The InChIKey is UGSZERMNWAAJEU-DJIKBVBFSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-11(2)26-17-13(20)6-7-16(21-17)22-9-12-8-15(19(3,4)5)23(18(24)25)14(12)10-22/h6-7,11-12,14-15H,8-10,20H2,1-5H3,(H,24,25)/t12-,14+,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118253012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).