1-phenylmethoxycarbonylpyrrolidine-3-carboxylate

C13H14NO4- — CID 74447193

IUPAC1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
SMILESO=C([O-])C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15NO4/c15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/p-1
InChIKeyJSASVUTVTRNJHA-UHFFFAOYSA-M
MW248.26 g/mol
LogP0.40
Rot. Bonds3

About 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate

1-phenylmethoxycarbonylpyrrolidine-3-carboxylate (PubChem CID 74447193) has the molecular formula C13H14NO4- and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
PubChem CID74447193
Molecular FormulaC13H14NO4-
Molecular Weight248.26 g/mol
Exact Mass248.09
IUPAC Name1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
SMILESO=C([O-])C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15NO4/c15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/p-1
InChIKeyJSASVUTVTRNJHA-UHFFFAOYSA-M
XLogP0.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
(2S)-4-phenylmethoxycarbonylmorpholine-2-carboxylate
CID 86324765
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate?
The IUPAC name of 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate (CID 74447193) is 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate.
What is the SMILES notation for 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate?
The canonical SMILES for 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate is O=C([O-])C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate?
The InChIKey is JSASVUTVTRNJHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15NO4/c15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/p-1.
What are the key properties of 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate?
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycarbonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 74447193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).