benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate

C16H21NO5 — CID 175933691

IUPACbenzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
SMILESCCOC(=O)COC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5/c1-2-20-15(18)12-21-14-8-9-17(10-14)16(19)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyWYNXWRUTMNUDGB-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.98
Rot. Bonds6

About benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate

benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate (PubChem CID 175933691) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
PubChem CID175933691
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebenzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
SMILESCCOC(=O)COC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5/c1-2-20-15(18)12-21-14-8-9-17(10-14)16(19)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyWYNXWRUTMNUDGB-UHFFFAOYSA-N
XLogP1.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl 3-(2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 67294156
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate
CID 26385033
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894
ethyl 4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 68628868
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate (CID 175933691) is benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate is CCOC(=O)COC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate?
The InChIKey is WYNXWRUTMNUDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-20-15(18)12-21-14-8-9-17(10-14)16(19)22-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate?
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175933691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).