ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate

C22H24N2O4 — CID 91115141

IUPACethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)C=C[C@H](C[C@H]1CCNC1=O)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H24N2O4/c1-2-28-20(25)10-9-19(14-18-11-12-23-21(18)26)24-22(27)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13,18-19H,2,11-12,14H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m1/s1
InChIKeyBWGUINYTRHIFSE-RTBURBONSA-N
MW380.44 g/mol
LogP2.58
Rot. Bonds7

About ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 91115141) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID91115141
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)C=C[C@H](C[C@H]1CCNC1=O)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H24N2O4/c1-2-28-20(25)10-9-19(14-18-11-12-23-21(18)26)24-22(27)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13,18-19H,2,11-12,14H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m1/s1
InChIKeyBWGUINYTRHIFSE-RTBURBONSA-N
XLogP2.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.58
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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Related Compounds

ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 142102634
ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595618
ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476908
ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476907
ethyl (E)-4-[(5-methoxy-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102646
ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595646
ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595643
ethyl (E)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102628
ethyl (E)-4-[[2-(3-methoxyphenoxy)acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595623
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11226967
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 91115141) is ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)C=C[C@H](C[C@H]1CCNC1=O)NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is BWGUINYTRHIFSE-RTBURBONSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-28-20(25)10-9-19(14-18-11-12-23-21(18)26)24-22(27)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13,18-19H,2,11-12,14H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m1/s1.
What are the key properties of ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 91115141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).