acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone

C24H35N3O6 — CID 171709821

IUPACacetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCC(=O)O.COc1ccc(C(=O)N2CCOCC2)cc1CC1CCN(C(=O)C2(N)CCC2)C1
InChIInChI=1S/C22H31N3O4.C2H4O2/c1-28-19-4-3-17(20(26)24-9-11-29-12-10-24)14-18(19)13-16-5-8-25(15-16)21(27)22(23)6-2-7-22;1-2(3)4/h3-4,14,16H,2,5-13,15,23H2,1H3;1H3,(H,3,4)
InChIKeyBFDYTLGPFCXUTI-UHFFFAOYSA-N
MW461.56 g/mol
LogP1.53
Rot. Bonds5

About acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone

acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 171709821) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Nameacetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID171709821
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Nameacetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCC(=O)O.COc1ccc(C(=O)N2CCOCC2)cc1CC1CCN(C(=O)C2(N)CCC2)C1
InChIInChI=1S/C22H31N3O4.C2H4O2/c1-28-19-4-3-17(20(26)24-9-11-29-12-10-24)14-18(19)13-16-5-8-25(15-16)21(27)22(23)6-2-7-22;1-2(3)4/h3-4,14,16H,2,5-13,15,23H2,1H3;1H3,(H,3,4)
InChIKeyBFDYTLGPFCXUTI-UHFFFAOYSA-N
XLogP1.53
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxybenzoate;hydrochloride
CID 171712146
2-[4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]phenyl]-1-morpholin-4-ylethanone;hydrochloride
CID 171712317
acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide
CID 171712512
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone;hydrochloride
CID 119278586
(1-aminocyclopropyl)-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 119769086
2-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-4-yl]acetamide
CID 79672061
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoyl]piperidine-4-carboxamide
CID 4850069
[4-(2-aminoethyl)piperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732941
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142111
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142112
(3-hydroxy-4-methoxyphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 112696542

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone (CID 171709821) is acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone is CC(=O)O.COc1ccc(C(=O)N2CCOCC2)cc1CC1CCN(C(=O)C2(N)CCC2)C1.
What is the InChIKey of acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is BFDYTLGPFCXUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4.C2H4O2/c1-28-19-4-3-17(20(26)24-9-11-29-12-10-24)14-18(19)13-16-5-8-25(15-16)21(27)22(23)6-2-7-22;1-2(3)4/h3-4,14,16H,2,5-13,15,23H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone?
acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 461.56 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 171709821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).