[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate

C19H25NO6 — CID 139051609

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C19H25NO6/c1-12-18(25-14(3)22)19(26-15(4)23)17(11-24-13(2)21)20(12)10-16-8-6-5-7-9-16/h5-9,12,17-19H,10-11H2,1-4H3/t12-,17+,18-,19+/m0/s1
InChIKeyRWUWKBLFWOVAGD-JHQYFNNDSA-N
MW363.41 g/mol
LogP1.69
Rot. Bonds6

About [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate (PubChem CID 139051609) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
PubChem CID139051609
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C19H25NO6/c1-12-18(25-14(3)22)19(26-15(4)23)17(11-24-13(2)21)20(12)10-16-8-6-5-7-9-16/h5-9,12,17-19H,10-11H2,1-4H3/t12-,17+,18-,19+/m0/s1
InChIKeyRWUWKBLFWOVAGD-JHQYFNNDSA-N
XLogP1.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Pyrrolidinium, 3-(acetyloxy)-1-methyl-1-(phenylmethyl)-, bromide (1:1)
CID 65515
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
(2R,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride
CID 162647907
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
[(3R)-1-benzylpyrrolidin-3-yl] acetate
CID 10104835
1-Benzylpyrrolidin-3-yl acetate
CID 15623662
(2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 46199127
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4S,5R,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 383843
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692
(3R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499693

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate (CID 139051609) is [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)N1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate?
The InChIKey is RWUWKBLFWOVAGD-JHQYFNNDSA-N. The full InChI is InChI=1S/C19H25NO6/c1-12-18(25-14(3)22)19(26-15(4)23)17(11-24-13(2)21)20(12)10-16-8-6-5-7-9-16/h5-9,12,17-19H,10-11H2,1-4H3/t12-,17+,18-,19+/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate has a molecular weight of 363.41 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 139051609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).