methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate

C23H24N2O6 — CID 129375126

IUPACmethyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24N2O6/c1-29-23(26)10-6-16-5-8-19(20(14-16)25(27)28)24-11-2-4-18(24)17-7-9-21-22(15-17)31-13-3-12-30-21/h5-10,14-15,18H,2-4,11-13H2,1H3/b10-6-/t18-/m0/s1
InChIKeyGPDWVCUJXTVNFK-TWVNLXSWSA-N
MW424.45 g/mol
LogP4.28
Rot. Bonds5

About methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate

methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate (PubChem CID 129375126) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate
PubChem CID129375126
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namemethyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24N2O6/c1-29-23(26)10-6-16-5-8-19(20(14-16)25(27)28)24-11-2-4-18(24)17-7-9-21-22(15-17)31-13-3-12-30-21/h5-10,14-15,18H,2-4,11-13H2,1H3/b10-6-/t18-/m0/s1
InChIKeyGPDWVCUJXTVNFK-TWVNLXSWSA-N
XLogP4.28
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
CID 9338660
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate
CID 43046534
4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 51874624
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903
(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 11943760
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9434843

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate (CID 129375126) is methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C\c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is GPDWVCUJXTVNFK-TWVNLXSWSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-29-23(26)10-6-16-5-8-19(20(14-16)25(27)28)24-11-2-4-18(24)17-7-9-21-22(15-17)31-13-3-12-30-21/h5-10,14-15,18H,2-4,11-13H2,1H3/b10-6-/t18-/m0/s1.
What are the key properties of methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate?
methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 424.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 129375126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).