benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate

C19H26N2O4 — CID 57105116

IUPACbenzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CC[C@H](C(=O)OCC)[C@H]1[C@H](N)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O4/c1-3-8-15(18(22)24-4-2)17-16(20)11-12-21(17)19(23)25-13-14-9-6-5-7-10-14/h3,5-7,9-10,15-17H,1,4,8,11-13,20H2,2H3/t15-,16+,17-/m0/s1
InChIKeyCGFGUBMIRMYDBS-BBWFWOEESA-N
MW346.43 g/mol
LogP2.48
Rot. Bonds7

About benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate

benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57105116) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID57105116
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namebenzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CC[C@H](C(=O)OCC)[C@H]1[C@H](N)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O4/c1-3-8-15(18(22)24-4-2)17-16(20)11-12-21(17)19(23)25-13-14-9-6-5-7-10-14/h3,5-7,9-10,15-17H,1,4,8,11-13,20H2,2H3/t15-,16+,17-/m0/s1
InChIKeyCGFGUBMIRMYDBS-BBWFWOEESA-N
XLogP2.48
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid
CID 140994860
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
CID 10551415
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate (CID 57105116) is benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate is C=CC[C@H](C(=O)OCC)[C@H]1[C@H](N)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CGFGUBMIRMYDBS-BBWFWOEESA-N. The full InChI is InChI=1S/C19H26N2O4/c1-3-8-15(18(22)24-4-2)17-16(20)11-12-21(17)19(23)25-13-14-9-6-5-7-10-14/h3,5-7,9-10,15-17H,1,4,8,11-13,20H2,2H3/t15-,16+,17-/m0/s1.
What are the key properties of benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57105116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).