(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate

C31H34N4O11 — CID 157317766

IUPAC(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OC)N(C(=O)c2cc(CO)c(C)cc2[N+](=O)[O-])C1.C=C1C[C@@H](C=O)N(C(=O)c2cc(CO)c(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H18N2O6.C15H16N2O5/c1-9-4-14(16(21)24-3)17(7-9)15(20)12-6-11(8-19)10(2)5-13(12)18(22)23;1-9-3-12(8-19)16(6-9)15(20)13-5-11(7-18)10(2)4-14(13)17(21)22/h5-6,14,19H,1,4,7-8H2,2-3H3;4-5,8,12,18H,1,3,6-7H2,2H3/t14-;12-/m00/s1
InChIKeyBDURODGYSDTKCD-UFRHTXTISA-N
MW638.63 g/mol
LogP2.70
Rot. Bonds8

About (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate

(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate (PubChem CID 157317766) has the molecular formula C31H34N4O11 and a molecular weight of 638.63 g/mol. Its IUPAC name is (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
PubChem CID157317766
Molecular FormulaC31H34N4O11
Molecular Weight638.63 g/mol
Exact Mass638.22
IUPAC Name(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OC)N(C(=O)c2cc(CO)c(C)cc2[N+](=O)[O-])C1.C=C1C[C@@H](C=O)N(C(=O)c2cc(CO)c(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H18N2O6.C15H16N2O5/c1-9-4-14(16(21)24-3)17(7-9)15(20)12-6-11(8-19)10(2)5-13(12)18(22)23;1-9-3-12(8-19)16(6-9)15(20)13-5-11(7-18)10(2)4-14(13)17(21)22/h5-6,14,19H,1,4,7-8H2,2-3H3;4-5,8,12,18H,1,3,6-7H2,2H3/t14-;12-/m00/s1
InChIKeyBDURODGYSDTKCD-UFRHTXTISA-N
XLogP2.70
TPSA210.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
methyl (2S)-1-[5-methoxy-4-[2-[[2-methoxy-4-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]-5-nitrophenoxy]methyl]pent-4-ynoxy]-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
CID 171429666
1-cyclohexyl-2-hydroxyethanone;2-hydroxy-1-[(2R)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]piperidin-2-yl]ethanone;5-(hydroxymethyl)-4-methyl-2-nitrobenzoic acid;methane
CID 158615031
(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde
CID 162211130
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 157310154
methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17418672
methyl 2-(4-methyl-3-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17423002
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
methyl (3S)-2-(4-butoxy-5-methoxy-2-nitrobenzoyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121478566
methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate
CID 90242947
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate (CID 157317766) is (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate is C=C1C[C@@H](C(=O)OC)N(C(=O)c2cc(CO)c(C)cc2[N+](=O)[O-])C1.C=C1C[C@@H](C=O)N(C(=O)c2cc(CO)c(C)cc2[N+](=O)[O-])C1.
What is the InChIKey of (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate?
The InChIKey is BDURODGYSDTKCD-UFRHTXTISA-N. The full InChI is InChI=1S/C16H18N2O6.C15H16N2O5/c1-9-4-14(16(21)24-3)17(7-9)15(20)12-6-11(8-19)10(2)5-13(12)18(22)23;1-9-3-12(8-19)16(6-9)15(20)13-5-11(7-18)10(2)4-14(13)17(21)22/h5-6,14,19H,1,4,7-8H2,2-3H3;4-5,8,12,18H,1,3,6-7H2,2H3/t14-;12-/m00/s1.
What are the key properties of (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate?
(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate has a molecular weight of 638.63 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 157317766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).