1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C23H34N2O2 — CID 110136168

IUPAC1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCCN(CC1CC1)[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C23H34N2O2/c1-3-24(17-19-9-10-19)21-15-22(20-7-5-4-6-8-20)27-23(16-21)11-13-25(14-12-23)18(2)26/h4-8,19,21-22H,3,9-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyXHQVOGNDOIDSGT-VXKWHMMOSA-N
MW370.54 g/mol
LogP4.02
Rot. Bonds5

About 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 110136168) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID110136168
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCCN(CC1CC1)[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C23H34N2O2/c1-3-24(17-19-9-10-19)21-15-22(20-7-5-4-6-8-20)27-23(16-21)11-13-25(14-12-23)18(2)26/h4-8,19,21-22H,3,9-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyXHQVOGNDOIDSGT-VXKWHMMOSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide
CID 110136138
cyclohexyl-[(2S,4S)-4-[ethyl(methyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110136126
N-ethyl-N-[(2S,4S)-9-(2-methylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110136118
N-ethyl-N-[(2S,4S)-9-methyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 110136166
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 154816564
1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131133
(4-hydroxy-1-methylpiperidin-4-yl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154821214
[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
CID 110136156
3-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154563709
N-[3-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-oxopropyl]methanesulfonamide
CID 154821022
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]acetamide
CID 154563342
(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 155917874

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 110136168) is 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is CCN(CC1CC1)[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(C)=O)CC2)C1.
What is the InChIKey of 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is XHQVOGNDOIDSGT-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-3-24(17-19-9-10-19)21-15-22(20-7-5-4-6-8-20)27-23(16-21)11-13-25(14-12-23)18(2)26/h4-8,19,21-22H,3,9-17H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 370.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[cyclopropylmethyl(ethyl)amino]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 110136168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).