ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C22H23BrN2O4 — CID 6476913

IUPACethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2ccc(Br)cc2c1
InChIInChI=1S/C22H23BrN2O4/c1-2-29-20(26)8-7-19(13-16-9-10-24-21(16)27)25-22(28)15-4-3-14-5-6-18(23)12-17(14)11-15/h3-8,11-12,16,19H,2,9-10,13H2,1H3,(H,24,27)(H,25,28)/b8-7+/t16-,19+/m0/s1
InChIKeyVUJUKPADIHZTDG-BOYOMHKPSA-N
MW459.34 g/mol
LogP3.35
Rot. Bonds7

About ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6476913) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6476913
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Nameethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2ccc(Br)cc2c1
InChIInChI=1S/C22H23BrN2O4/c1-2-29-20(26)8-7-19(13-16-9-10-24-21(16)27)25-22(28)15-4-3-14-5-6-18(23)12-17(14)11-15/h3-8,11-12,16,19H,2,9-10,13H2,1H3,(H,24,27)(H,25,28)/b8-7+/t16-,19+/m0/s1
InChIKeyVUJUKPADIHZTDG-BOYOMHKPSA-N
XLogP3.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.35
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 ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6476913) is ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(7-bromonaphthalene-2-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)c1ccc2ccc(Br)cc2c1.
What is the InChIKey of ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is VUJUKPADIHZTDG-BOYOMHKPSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-2-29-20(26)8-7-19(13-16-9-10-24-21(16)27)25-22(28)15-4-3-14-5-6-18(23)12-17(14)11-15/h3-8,11-12,16,19H,2,9-10,13H2,1H3,(H,24,27)(H,25,28)/b8-7+/t16-,19+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 459.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(7-bromonaphthalene-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6476913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).