[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone

C16H23NO6 — CID 10947331

IUPAC[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone
SMILESCOCO[C@H]1CN(C(=O)c2ccccc2)C(OC)[C@@H]1OCOC
InChIInChI=1S/C16H23NO6/c1-19-10-22-13-9-17(15(18)12-7-5-4-6-8-12)16(21-3)14(13)23-11-20-2/h4-8,13-14,16H,9-11H2,1-3H3/t13-,14+,16?/m0/s1
InChIKeyJYELCSCDIPGJQN-NNKZFNQJSA-N
MW325.36 g/mol
LogP1.09
Rot. Bonds8

About [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone

[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone (PubChem CID 10947331) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone
PubChem CID10947331
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone
SMILESCOCO[C@H]1CN(C(=O)c2ccccc2)C(OC)[C@@H]1OCOC
InChIInChI=1S/C16H23NO6/c1-19-10-22-13-9-17(15(18)12-7-5-4-6-8-12)16(21-3)14(13)23-11-20-2/h4-8,13-14,16H,9-11H2,1-3H3/t13-,14+,16?/m0/s1
InChIKeyJYELCSCDIPGJQN-NNKZFNQJSA-N
XLogP1.09
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Pyrrolidinone, 1-benzoyl-2-(1-methylbutoxy)-, (+-)-
CID 3077950
[2-(2,5-Dimethylhex-4-en-2-yl)-1,3-oxazolidin-3-yl]-phenylmethanone
CID 2839830
1,4-Dioxa-8-azaspiro[4.5]dec-8-yl(phenyl)methanone
CID 2813375
(2-Methoxypyrrolidin-1-yl)-phenylmethanone
CID 15379430
(3,5-Dimethylphenyl)(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methanone
CID 17250049
N-(1,4-dioxaspiro[4.4]nonan-2-ylmethyl)benzamide
CID 18583936
[(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone
CID 75367818
1-Benzoyl-3-(cyclopropylmethoxy)pyrrolidine
CID 110196270
(E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one
CID 134836280
[3-(2-Ethoxyethoxy)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 42844131
[3-(2-Ethoxyethoxy)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46028729
[3-(2-Ethoxyethoxy)piperidin-1-yl]-(2-fluorophenyl)methanone
CID 46028741

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone (CID 10947331) is [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone is COCO[C@H]1CN(C(=O)c2ccccc2)C(OC)[C@@H]1OCOC.
What is the InChIKey of [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is JYELCSCDIPGJQN-NNKZFNQJSA-N. The full InChI is InChI=1S/C16H23NO6/c1-19-10-22-13-9-17(15(18)12-7-5-4-6-8-12)16(21-3)14(13)23-11-20-2/h4-8,13-14,16H,9-11H2,1-3H3/t13-,14+,16?/m0/s1.
What are the key properties of [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone?
[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 325.36 g/mol, XLogP of 1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 10947331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).