benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C16H20N2O3 — CID 170051086

IUPACbenzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESN[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O
InChIInChI=1S/C16H20N2O3/c17-14(10-13-8-9-18-16(13)20)6-7-15(19)21-11-12-4-2-1-3-5-12/h1-7,13-14H,8-11,17H2,(H,18,20)/b7-6+/t13?,14-/m1/s1
InChIKeyITDYMJILSXUPDJ-VPPMGHBHSA-N
MW288.35 g/mol
LogP1.14
Rot. Bonds6

About benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 170051086) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Namebenzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
PubChem CID170051086
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namebenzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESN[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O
InChIInChI=1S/C16H20N2O3/c17-14(10-13-8-9-18-16(13)20)6-7-15(19)21-11-12-4-2-1-3-5-12/h1-7,13-14H,8-11,17H2,(H,18,20)/b7-6+/t13?,14-/m1/s1
InChIKeyITDYMJILSXUPDJ-VPPMGHBHSA-N
XLogP1.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The IUPAC name of benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 170051086) is benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
What is the SMILES notation for benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The canonical SMILES for benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is N[C@H](/C=C/C(=O)OCc1ccccc1)CC1CCNC1=O.
What is the InChIKey of benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The InChIKey is ITDYMJILSXUPDJ-VPPMGHBHSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-14(10-13-8-9-18-16(13)20)6-7-15(19)21-11-12-4-2-1-3-5-12/h1-7,13-14H,8-11,17H2,(H,18,20)/b7-6+/t13?,14-/m1/s1.
What are the key properties of benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 288.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 170051086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).