benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate

C13H15NO4 — CID 89090444

IUPACbenzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C13H15NO4/c15-8-11-6-14(7-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12,16H,6-7,9H2/t11-,12+/m1/s1
InChIKeyYTSOVMMRMRYCOO-NEPJUHHUSA-N
MW249.27 g/mol
LogP0.81
Rot. Bonds3

About benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate

benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 89090444) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID89090444
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebenzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C13H15NO4/c15-8-11-6-14(7-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12,16H,6-7,9H2/t11-,12+/m1/s1
InChIKeyYTSOVMMRMRYCOO-NEPJUHHUSA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate (CID 89090444) is benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate is O=C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.
What is the InChIKey of benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YTSOVMMRMRYCOO-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15NO4/c15-8-11-6-14(7-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12,16H,6-7,9H2/t11-,12+/m1/s1.
What are the key properties of benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 89090444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).