3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide

C21H29N3O4 — CID 130476271

IUPAC3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
SMILESC[C@H](NC(=O)CCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1)C(=O)N1CCCC1
InChIInChI=1S/C21H29N3O4/c1-13(21(27)24-8-2-3-9-24)22-20(26)7-5-14-4-6-16-15(10-14)19-11-17(23-16)18(25)12-28-19/h4,6,10,13,17-19,23,25H,2-3,5,7-9,11-12H2,1H3,(H,22,26)/t13-,17+,18+,19+/m0/s1
InChIKeyNAJYZHBXLZKKLC-JGNHQEBTSA-N
MW387.48 g/mol
LogP1.36
Rot. Bonds5

About 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide

3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide (PubChem CID 130476271) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
PubChem CID130476271
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
SMILESC[C@H](NC(=O)CCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1)C(=O)N1CCCC1
InChIInChI=1S/C21H29N3O4/c1-13(21(27)24-8-2-3-9-24)22-20(26)7-5-14-4-6-16-15(10-14)19-11-17(23-16)18(25)12-28-19/h4,6,10,13,17-19,23,25H,2-3,5,7-9,11-12H2,1H3,(H,22,26)/t13-,17+,18+,19+/m0/s1
InChIKeyNAJYZHBXLZKKLC-JGNHQEBTSA-N
XLogP1.36
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide with MolForge

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Related Compounds

3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 131980459
3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
CID 131974807
ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
CID 131974821
3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476228
N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide
CID 130476043
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-pyridin-3-ylpropanamide
CID 169260123
2-(4-chlorophenyl)-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 94667978
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107034590
ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate
CID 110348526
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylpropanamide
CID 110348001
N-propan-2-yl-3-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110647246

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide?
The IUPAC name of 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide (CID 130476271) is 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide.
What is the SMILES notation for 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide?
The canonical SMILES for 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide is C[C@H](NC(=O)CCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1)C(=O)N1CCCC1.
What is the InChIKey of 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide?
The InChIKey is NAJYZHBXLZKKLC-JGNHQEBTSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(21(27)24-8-2-3-9-24)22-20(26)7-5-14-4-6-16-15(10-14)19-11-17(23-16)18(25)12-28-19/h4,6,10,13,17-19,23,25H,2-3,5,7-9,11-12H2,1H3,(H,22,26)/t13-,17+,18+,19+/m0/s1.
What are the key properties of 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide?
3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide has a molecular weight of 387.48 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide is sourced from PubChem (CID 130476271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).