[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride

C24H28ClN3O5 — CID 11317462

IUPAC[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride
SMILESCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1.Cl
InChIInChI=1S/C24H27N3O5.ClH/c1-25(22(17-26-15-7-8-16-26)19-9-3-2-4-10-19)23(28)18-32-24(29)14-13-20-11-5-6-12-21(20)27(30)31;/h2-6,9-14,22H,7-8,15-18H2,1H3;1H/b14-13+;/t22-;/m1./s1
InChIKeyIZTRZGHMUKAHEO-BOOBJNPKSA-N
MW473.96 g/mol
LogP3.87
Rot. Bonds9

About [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride

[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride (PubChem CID 11317462) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride
PubChem CID11317462
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Name[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride
SMILESCN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1.Cl
InChIInChI=1S/C24H27N3O5.ClH/c1-25(22(17-26-15-7-8-16-26)19-9-3-2-4-10-19)23(28)18-32-24(29)14-13-20-11-5-6-12-21(20)27(30)31;/h2-6,9-14,22H,7-8,15-18H2,1H3;1H/b14-13+;/t22-;/m1./s1
InChIKeyIZTRZGHMUKAHEO-BOOBJNPKSA-N
XLogP3.87
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide
CID 10275254
N-methyl-2-(4-nitrophenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 10109550
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
2-(4-aminophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10452010
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287779
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287698
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride?
The IUPAC name of [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride (CID 11317462) is [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride.
What is the SMILES notation for [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride?
The canonical SMILES for [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride is CN(C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1.Cl.
What is the InChIKey of [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride?
The InChIKey is IZTRZGHMUKAHEO-BOOBJNPKSA-N. The full InChI is InChI=1S/C24H27N3O5.ClH/c1-25(22(17-26-15-7-8-16-26)19-9-3-2-4-10-19)23(28)18-32-24(29)14-13-20-11-5-6-12-21(20)27(30)31;/h2-6,9-14,22H,7-8,15-18H2,1H3;1H/b14-13+;/t22-;/m1./s1.
What are the key properties of [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride?
[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride has a molecular weight of 473.96 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 11317462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).