cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C19H22N2O6 — CID 120678369

About cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678369) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 120678369
• Molecular Formula: C19H22N2O6
• Molecular Weight: 374.39 g/mol
• Exact Mass: 374.15
• IUPAC Name: cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
• SMILES: O=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CCCN1C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O6/c22-17(20-13-5-3-12(8-13)19(24)25)14-2-1-7-21(14)18(23)11-4-6-15-16(9-11)27-10-26-15/h4,6,9,12-14H,1-3,5,7-8,10H2,(H,20,22)(H,24,25)/t12-,13+,14?/m1/s1
• InChIKey: NOXHNAQMTXJNSS-AMIUJLCOSA-N
• XLogP: 1.39
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.39
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678369) is cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CCCN1C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid?

The InChIKey is NOXHNAQMTXJNSS-AMIUJLCOSA-N. The full InChI is InChI=1S/C19H22N2O6/c22-17(20-13-5-3-12(8-13)19(24)25)14-2-1-7-21(14)18(23)11-4-6-15-16(9-11)27-10-26-15/h4,6,9,12-14H,1-3,5,7-8,10H2,(H,20,22)(H,24,25)/t12-,13+,14?/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid?

cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).