benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate

C18H21NO3 — CID 146277037

IUPACbenzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CCC1(OCC=C)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H21NO3/c1-3-10-18(22-13-4-2)11-12-19(15-18)17(20)21-14-16-8-6-5-7-9-16/h1,4-9H,2,10-15H2
InChIKeyDHXKIDSGDXCCIV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.99
Rot. Bonds6

About benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate

benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate (PubChem CID 146277037) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate
PubChem CID146277037
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namebenzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CCC1(OCC=C)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H21NO3/c1-3-10-18(22-13-4-2)11-12-19(15-18)17(20)21-14-16-8-6-5-7-9-16/h1,4-9H,2,10-15H2
InChIKeyDHXKIDSGDXCCIV-UHFFFAOYSA-N
XLogP2.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 166000661
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 2-prop-2-ynylidene-7-azaspiro[3.5]nonane-7-carboxylate
CID 142325029
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl (4R)-2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 97169065
benzyl 2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 71649492
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406

Frequently Asked Questions

What is the IUPAC name of benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate (CID 146277037) is benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate is C#CCC1(OCC=C)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate?
The InChIKey is DHXKIDSGDXCCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-10-18(22-13-4-2)11-12-19(15-18)17(20)21-14-16-8-6-5-7-9-16/h1,4-9H,2,10-15H2.
What are the key properties of benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate?
benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 146277037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).