SUXRDHWADLWYFL-NRUGXNMXSA-N

Name: SUXRDHWADLWYFL-NRUGXNMXSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₈N₄O₄ — CID 86598922

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccccn2)[C@H]1C(=O)N1CCC[C@H]1C#N

InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-16-11-14(12-17(16)29-18-8-4-5-9-24-18)19(26)20(27)25-10-6-7-15(25)13-23/h4-5,8-9,14-17,19H,6-7,10-12H2,1-3H3/t14-,15-,16+,17+,19-/m0/s1

InChIKeySUXRDHWADLWYFL-NRUGXNMXSA-N

MW412.49 g/mol

LogP2.74

Rot. Bonds3

About SUXRDHWADLWYFL-NRUGXNMXSA-N

SUXRDHWADLWYFL-NRUGXNMXSA-N (PubChem CID 86598922) has the molecular formula C₂₂H₂₈N₄O₄ and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name	SUXRDHWADLWYFL-NRUGXNMXSA-N
PubChem CID	86598922
Molecular Formula	C₂₂H₂₈N₄O₄
Molecular Weight	412.49 g/mol
Exact Mass	412.21
IUPAC Name	tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILES	CC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccccn2)[C@H]1C(=O)N1CCC[C@H]1C#N
InChI	InChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-16-11-14(12-17(16)29-18-8-4-5-9-24-18)19(26)20(27)25-10-6-7-15(25)13-23/h4-5,8-9,14-17,19H,6-7,10-12H2,1-3H3/t14-,15-,16+,17+,19-/m0/s1
InChIKey	SUXRDHWADLWYFL-NRUGXNMXSA-N
XLogP	2.74
TPSA	95.76 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of SUXRDHWADLWYFL-NRUGXNMXSA-N?

The IUPAC name of SUXRDHWADLWYFL-NRUGXNMXSA-N (CID 86598922) is tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for SUXRDHWADLWYFL-NRUGXNMXSA-N?

The canonical SMILES for SUXRDHWADLWYFL-NRUGXNMXSA-N is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccccn2)[C@H]1C(=O)N1CCC[C@H]1C#N.

What is the InChIKey of SUXRDHWADLWYFL-NRUGXNMXSA-N?

The InChIKey is SUXRDHWADLWYFL-NRUGXNMXSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-16-11-14(12-17(16)29-18-8-4-5-9-24-18)19(26)20(27)25-10-6-7-15(25)13-23/h4-5,8-9,14-17,19H,6-7,10-12H2,1-3H3/t14-,15-,16+,17+,19-/m0/s1.

What are the key properties of SUXRDHWADLWYFL-NRUGXNMXSA-N?

SUXRDHWADLWYFL-NRUGXNMXSA-N has a molecular weight of 412.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for SUXRDHWADLWYFL-NRUGXNMXSA-N is sourced from PubChem (CID 86598922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 86598922 — identifiers, structure, computed properties (public domain)

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