5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate

C47H69N3O13 — CID 161320345

IUPAC5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate
SMILESCOC(=O)CCC(C(O)CCCOCc1ccccc1)[N+](=O)[O-].COC(=O)CCC(N)C(O)CCCOCc1ccccc1.O=C1CCC(C(O)CCCOCc2ccccc2)N1
InChIInChI=1S/C16H23NO6.C16H25NO4.C15H21NO3/c1-22-16(19)10-9-14(17(20)21)15(18)8-5-11-23-12-13-6-3-2-4-7-13;1-20-16(19)10-9-14(17)15(18)8-5-11-21-12-13-6-3-2-4-7-13;17-14(13-8-9-15(18)16-13)7-4-10-19-11-12-5-2-1-3-6-12/h2-4,6-7,14-15,18H,5,8-12H2,1H3;2-4,6-7,14-15,18H,5,8-12,17H2,1H3;1-3,5-6,13-14,17H,4,7-11H2,(H,16,18)
InChIKeyVKBDEDCBUHUUGB-UHFFFAOYSA-N
MW884.08 g/mol
LogP5.19
Rot. Bonds28

About 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate

5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate (PubChem CID 161320345) has the molecular formula C47H69N3O13 and a molecular weight of 884.08 g/mol. Its IUPAC name is 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate.

Molecular Properties

Compound Name5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate
PubChem CID161320345
Molecular FormulaC47H69N3O13
Molecular Weight884.08 g/mol
Exact Mass883.48
IUPAC Name5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate
SMILESCOC(=O)CCC(C(O)CCCOCc1ccccc1)[N+](=O)[O-].COC(=O)CCC(N)C(O)CCCOCc1ccccc1.O=C1CCC(C(O)CCCOCc2ccccc2)N1
InChIInChI=1S/C16H23NO6.C16H25NO4.C15H21NO3/c1-22-16(19)10-9-14(17(20)21)15(18)8-5-11-23-12-13-6-3-2-4-7-13;1-20-16(19)10-9-14(17)15(18)8-5-11-21-12-13-6-3-2-4-7-13;17-14(13-8-9-15(18)16-13)7-4-10-19-11-12-5-2-1-3-6-12/h2-4,6-7,14-15,18H,5,8-12H2,1H3;2-4,6-7,14-15,18H,5,8-12,17H2,1H3;1-3,5-6,13-14,17H,4,7-11H2,(H,16,18)
InChIKeyVKBDEDCBUHUUGB-UHFFFAOYSA-N
XLogP5.19
TPSA239.24 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.08
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate
CID 132559185
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
5-[1-hydroxy-4-methyl-3-(phenylmethoxymethyl)pentyl]pyrrolidin-2-one
CID 68610522
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate
CID 19874730
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
(3R,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228640
(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228641
(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one
CID 11114448
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate?
The IUPAC name of 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate (CID 161320345) is 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate.
What is the SMILES notation for 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate?
The canonical SMILES for 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate is COC(=O)CCC(C(O)CCCOCc1ccccc1)[N+](=O)[O-].COC(=O)CCC(N)C(O)CCCOCc1ccccc1.O=C1CCC(C(O)CCCOCc2ccccc2)N1.
What is the InChIKey of 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate?
The InChIKey is VKBDEDCBUHUUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6.C16H25NO4.C15H21NO3/c1-22-16(19)10-9-14(17(20)21)15(18)8-5-11-23-12-13-6-3-2-4-7-13;1-20-16(19)10-9-14(17)15(18)8-5-11-21-12-13-6-3-2-4-7-13;17-14(13-8-9-15(18)16-13)7-4-10-19-11-12-5-2-1-3-6-12/h2-4,6-7,14-15,18H,5,8-12H2,1H3;2-4,6-7,14-15,18H,5,8-12,17H2,1H3;1-3,5-6,13-14,17H,4,7-11H2,(H,16,18).
What are the key properties of 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate?
5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate has a molecular weight of 884.08 g/mol, XLogP of 5.19, 28 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-4-phenylmethoxybutyl)pyrrolidin-2-one;methyl 4-amino-5-hydroxy-8-phenylmethoxyoctanoate;methyl 5-hydroxy-4-nitro-8-phenylmethoxyoctanoate is sourced from PubChem (CID 161320345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).