(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

C19H30N4O3 — CID 118253158

IUPAC(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
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?/m1/s1
InChIKeyUGSZERMNWAAJEU-JEIKQXNFSA-N
MW362.47 g/mol
LogP3.05
Rot. Bonds3

About (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

(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 (PubChem CID 118253158) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118253158
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name(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
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?/m1/s1
InChIKeyUGSZERMNWAAJEU-JEIKQXNFSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is UGSZERMNWAAJEU-JEIKQXNFSA-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?/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 118253158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).