2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C33H45N3O10 — CID 25094095

About 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 25094095) has the molecular formula C33H45N3O10 and a molecular weight of 643.73 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• PubChem CID: 25094095
• Molecular Formula: C33H45N3O10
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.31
• IUPAC Name: 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• SMILES: CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)[C@@H](C(=O)OCCOCCO[N+](=O)[O-])C1c1ccc(OC)cc1
• InChI: InChI=1S/C33H45N3O10/c1-4-6-14-34(15-7-5-2)30(37)22-35-21-27(25-10-13-28-29(20-25)45-23-44-28)31(32(35)24-8-11-26(41-3)12-9-24)33(38)43-18-16-42-17-19-46-36(39)40/h8-13,20,27,31-32H,4-7,14-19,21-23H2,1-3H3/t27?,31-,32?/m1/s1
• InChIKey: LMRSLSLTRZCDCJ-XPMOPWTBSA-N
• XLogP: 4.38
• TPSA: 139.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The IUPAC name of 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 25094095) is 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)[C@@H](C(=O)OCCOCCO[N+](=O)[O-])C1c1ccc(OC)cc1.

What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

The InChIKey is LMRSLSLTRZCDCJ-XPMOPWTBSA-N. The full InChI is InChI=1S/C33H45N3O10/c1-4-6-14-34(15-7-5-2)30(37)22-35-21-27(25-10-13-28-29(20-25)45-23-44-28)31(32(35)24-8-11-26(41-3)12-9-24)33(38)43-18-16-42-17-19-46-36(39)40/h8-13,20,27,31-32H,4-7,14-19,21-23H2,1-3H3/t27?,31-,32?/m1/s1.

What are the key properties of 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?

2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 643.73 g/mol, XLogP of 4.38, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethoxy)ethyl (3R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 25094095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).