1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid

C18H22N8O2 — CID 172716493

About 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid

1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid (PubChem CID 172716493) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
• PubChem CID: 172716493
• Molecular Formula: C18H22N8O2
• Molecular Weight: 382.43 g/mol
• Exact Mass: 382.19
• IUPAC Name: 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
• SMILES: CC[C@H]1CN(C(=O)O)C[C@H]1c1nnc2cnc3[nH]ccc3n12.N#CC1(N)CC1
• InChI: InChI=1S/C14H16N6O2.C4H6N2/c1-2-8-6-19(14(21)22)7-9(8)13-18-17-11-5-16-12-10(20(11)13)3-4-15-12;5-3-4(6)1-2-4/h3-5,8-9,15H,2,6-7H2,1H3,(H,21,22);1-2,6H2/t8-,9+;/m0./s1
• InChIKey: FXWVPINGMAUCKN-OULXEKPRSA-N
• XLogP: 1.71
• TPSA: 149.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.43
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid?

The IUPAC name of 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid (CID 172716493) is 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid?

The canonical SMILES for 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid is CC[C@H]1CN(C(=O)O)C[C@H]1c1nnc2cnc3[nH]ccc3n12.N#CC1(N)CC1.

What is the InChIKey of 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid?

The InChIKey is FXWVPINGMAUCKN-OULXEKPRSA-N. The full InChI is InChI=1S/C14H16N6O2.C4H6N2/c1-2-8-6-19(14(21)22)7-9(8)13-18-17-11-5-16-12-10(20(11)13)3-4-15-12;5-3-4(6)1-2-4/h3-5,8-9,15H,2,6-7H2,1H3,(H,21,22);1-2,6H2/t8-,9+;/m0./s1.

What are the key properties of 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid?

1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 382.43 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172716493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).