ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate

C17H20N2O5 — CID 10496783

IUPACethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H](NC(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C17H20N2O5/c1-3-23-15(20)10-13-9-14(16(21)19(13)2)18-17(22)24-11-12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3,(H,18,22)/b13-10+/t14-/m0/s1
InChIKeyVUFBKDZCODFAAY-UELRPHRMSA-N
MW332.36 g/mol
LogP1.59
Rot. Bonds5

About ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate

ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate (PubChem CID 10496783) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate
PubChem CID10496783
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H](NC(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C17H20N2O5/c1-3-23-15(20)10-13-9-14(16(21)19(13)2)18-17(22)24-11-12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3,(H,18,22)/b13-10+/t14-/m0/s1
InChIKeyVUFBKDZCODFAAY-UELRPHRMSA-N
XLogP1.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187
benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 101011307
benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate
CID 139311262
ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
CID 101191342
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
methoxy-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]phosphinate
CID 86739707
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
methoxy-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]phosphinic acid
CID 13366890

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate (CID 10496783) is ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate is CCOC(=O)/C=C1\C[C@H](NC(=O)OCc2ccccc2)C(=O)N1C.
What is the InChIKey of ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate?
The InChIKey is VUFBKDZCODFAAY-UELRPHRMSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-3-23-15(20)10-13-9-14(16(21)19(13)2)18-17(22)24-11-12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3,(H,18,22)/b13-10+/t14-/m0/s1.
What are the key properties of ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate?
ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate has a molecular weight of 332.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate is sourced from PubChem (CID 10496783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).