benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate

C17H24N2O4 — CID 170885033

IUPACbenzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(N)CC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-2-22-16(20)15(18)10-14-8-9-19(11-14)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,18H2,1H3
InChIKeyHPCZJOPJDSMWIA-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.93
Rot. Bonds6

About benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate

benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 170885033) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID170885033
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namebenzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(N)CC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-2-22-16(20)15(18)10-14-8-9-19(11-14)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,18H2,1H3
InChIKeyHPCZJOPJDSMWIA-UHFFFAOYSA-N
XLogP1.93
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 155904176
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CID 67778403
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
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benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
CID 96552706
benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 77143799
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate (CID 170885033) is benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate is CCOC(=O)C(N)CC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is HPCZJOPJDSMWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-22-16(20)15(18)10-14-8-9-19(11-14)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,18H2,1H3.
What are the key properties of benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170885033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).