(3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C21H29FN2O3 — CID 93144489

About (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 93144489) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93144489
• Molecular Formula: C21H29FN2O3
• Molecular Weight: 376.47 g/mol
• Exact Mass: 376.22
• IUPAC Name: (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H]1COC2(CCC(C)CC2)N1C(=O)c1cccc(F)c1
• InChI: InChI=1S/C21H29FN2O3/c1-4-15(3)23-19(25)18-13-27-21(10-8-14(2)9-11-21)24(18)20(26)16-6-5-7-17(22)12-16/h5-7,12,14-15,18H,4,8-11,13H2,1-3H3,(H,23,25)/t14?,15-,18+,21?/m1/s1
• InChIKey: JOVUWMHAZBCMAN-YTISVTONSA-N
• XLogP: 3.49
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.47
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 93144489) is (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is CC[C@@H](C)NC(=O)[C@@H]1COC2(CCC(C)CC2)N1C(=O)c1cccc(F)c1.

What is the InChIKey of (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is JOVUWMHAZBCMAN-YTISVTONSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-4-15(3)23-19(25)18-13-27-21(10-8-14(2)9-11-21)24(18)20(26)16-6-5-7-17(22)12-16/h5-7,12,14-15,18H,4,8-11,13H2,1-3H3,(H,23,25)/t14?,15-,18+,21?/m1/s1.

What are the key properties of (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?

(3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 376.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93144489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).