benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate

C18H19NO4 — CID 101373443

IUPACbenzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C18H19NO4/c20-16-10-19(11-17(16)21)15-8-6-14(7-9-15)18(22)23-12-13-4-2-1-3-5-13/h1-9,16-17,20-21H,10-12H2/t16-,17-/m0/s1
InChIKeyMXONMCFPVGTWSZ-IRXDYDNUSA-N
MW313.35 g/mol
LogP1.59
Rot. Bonds4

About benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate

benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate (PubChem CID 101373443) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
PubChem CID101373443
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namebenzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C18H19NO4/c20-16-10-19(11-17(16)21)15-8-6-14(7-9-15)18(22)23-12-13-4-2-1-3-5-13/h1-9,16-17,20-21H,10-12H2/t16-,17-/m0/s1
InChIKeyMXONMCFPVGTWSZ-IRXDYDNUSA-N
XLogP1.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
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4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
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benzyl 4-bromobenzoate
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benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120673
benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3119360
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
benzyl 4-[(cyclopropylamino)methyl]benzoate
CID 138498071
dibenzyl 3-phenyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 118541813
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CID 70386781

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate?
The IUPAC name of benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate (CID 101373443) is benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate.
What is the SMILES notation for benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate?
The canonical SMILES for benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate is O=C(OCc1ccccc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate?
The InChIKey is MXONMCFPVGTWSZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19NO4/c20-16-10-19(11-17(16)21)15-8-6-14(7-9-15)18(22)23-12-13-4-2-1-3-5-13/h1-9,16-17,20-21H,10-12H2/t16-,17-/m0/s1.
What are the key properties of benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate?
benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate has a molecular weight of 313.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate is sourced from PubChem (CID 101373443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).