ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C21H23ClN2O5 — CID 6476909

IUPACethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C21H23ClN2O5/c1-2-28-19(25)6-4-17(11-13-7-8-23-20(13)26)24-21(27)15-9-14-10-16(22)3-5-18(14)29-12-15/h3-6,9-10,13,17H,2,7-8,11-12H2,1H3,(H,23,26)(H,24,27)/b6-4+/t13-,17+/m0/s1
InChIKeyFUDPGCHBEDGBSA-HMBFSZGFSA-N
MW418.88 g/mol
LogP2.25
Rot. Bonds7

About ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6476909) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6476909
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Nameethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C21H23ClN2O5/c1-2-28-19(25)6-4-17(11-13-7-8-23-20(13)26)24-21(27)15-9-14-10-16(22)3-5-18(14)29-12-15/h3-6,9-10,13,17H,2,7-8,11-12H2,1H3,(H,23,26)(H,24,27)/b6-4+/t13-,17+/m0/s1
InChIKeyFUDPGCHBEDGBSA-HMBFSZGFSA-N
XLogP2.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6476909) is ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is FUDPGCHBEDGBSA-HMBFSZGFSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-2-28-19(25)6-4-17(11-13-7-8-23-20(13)26)24-21(27)15-9-14-10-16(22)3-5-18(14)29-12-15/h3-6,9-10,13,17H,2,7-8,11-12H2,1H3,(H,23,26)(H,24,27)/b6-4+/t13-,17+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 418.88 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6476909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).