(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C16H21N3O3 — CID 154823027

About (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154823027) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

• Compound Name: (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
• PubChem CID: 154823027
• Molecular Formula: C16H21N3O3
• Molecular Weight: 303.36 g/mol
• Exact Mass: 303.16
• IUPAC Name: (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
• SMILES: CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4cc[nH]c4)[C@@H]2CC(=O)N13
• InChI: InChI=1S/C16H21N3O3/c1-10(2)12-9-22-16-4-6-18(13(16)7-14(20)19(12)16)15(21)11-3-5-17-8-11/h3,5,8,10,12-13,17H,4,6-7,9H2,1-2H3/t12-,13+,16-/m0/s1
• InChIKey: DYXJFKMRITUBAH-ZENOOKHLSA-N
• XLogP: 1.21
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.36
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The IUPAC name of (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154823027) is (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

What is the SMILES notation for (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The canonical SMILES for (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4cc[nH]c4)[C@@H]2CC(=O)N13.

What is the InChIKey of (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

The InChIKey is DYXJFKMRITUBAH-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-10(2)12-9-22-16-4-6-18(13(16)7-14(20)19(12)16)15(21)11-3-5-17-8-11/h3,5,8,10,12-13,17H,4,6-7,9H2,1-2H3/t12-,13+,16-/m0/s1.

What are the key properties of (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?

(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 303.36 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154823027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).