phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone

C14H19NO4 — CID 10801632

IUPACphenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone
SMILESCOC1[C@H](OC)[C@@H](OC)CN1C(=O)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-17-11-9-15(14(19-3)12(11)18-2)13(16)10-7-5-4-6-8-10/h4-8,11-12,14H,9H2,1-3H3/t11-,12+,14?/m0/s1
InChIKeyZAOHCXHVVXPVRM-KTYPHDMWSA-N
MW265.31 g/mol
LogP1.14
Rot. Bonds4

About phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone

phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone (PubChem CID 10801632) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone
PubChem CID10801632
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namephenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone
SMILESCOC1[C@H](OC)[C@@H](OC)CN1C(=O)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-17-11-9-15(14(19-3)12(11)18-2)13(16)10-7-5-4-6-8-10/h4-8,11-12,14H,9H2,1-3H3/t11-,12+,14?/m0/s1
InChIKeyZAOHCXHVVXPVRM-KTYPHDMWSA-N
XLogP1.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(2-hydroxypropyl)benzamide
CID 11470407
Poly(oxy-1,2-ethanediyl), alpha-[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]-omega-methoxy-
CID 51354110
US10214537, Example 153
CID 132220333
1-Benzoyl-5-methoxypyrrolidin-2-one
CID 3077930
1-Benzoyl-5-ethoxypyrrolidin-2-one
CID 3077931
1-Benzoyl-5-propoxypyrrolidin-2-one
CID 3077936
2-Pyrrolidinone, 1-benzoyl-5-(1-methylethoxy)-, (+-)-
CID 3077937
1-Benzoyl-5-butoxypyrrolidin-2-one
CID 3077938
2-Pyrrolidinone, 1-benzoyl-5-(pentyloxy)-, (+-)-
CID 3077943
2-Pyrrolidinone, 1-benzoyl-2-(1-methylbutoxy)-, (+-)-
CID 3077950
2-Pyrrolidinone, 1-benzoyl-2-(3-methylbutoxy)-, (+-)-
CID 3077951
1-Benzoyl-5-(2,2-dimethylpropoxy)pyrrolidin-2-one
CID 3077952

Frequently Asked Questions

What is the IUPAC name of phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone (CID 10801632) is phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone is COC1[C@H](OC)[C@@H](OC)CN1C(=O)c1ccccc1.
What is the InChIKey of phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone?
The InChIKey is ZAOHCXHVVXPVRM-KTYPHDMWSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-11-9-15(14(19-3)12(11)18-2)13(16)10-7-5-4-6-8-10/h4-8,11-12,14H,9H2,1-3H3/t11-,12+,14?/m0/s1.
What are the key properties of phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone?
phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone has a molecular weight of 265.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(3R,4S)-2,3,4-trimethoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 10801632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).