methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate

C21H28N4O6 — CID 143005592

IUPACmethyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CCN(C(=O)/C=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H28N4O6/c1-14(21(28)31-4)22-20(27)16-9-11-24(12-10-16)19(26)8-6-15-5-7-17(23(2)3)18(13-15)25(29)30/h5-8,13-14,16H,9-12H2,1-4H3,(H,22,27)/b8-6+/t14-/m0/s1
InChIKeyNGNVBEDVQRPLOI-OWNNVSBGSA-N
MW432.48 g/mol
LogP1.59
Rot. Bonds7

About methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate

methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 143005592) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
PubChem CID143005592
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Namemethyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CCN(C(=O)/C=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H28N4O6/c1-14(21(28)31-4)22-20(27)16-9-11-24(12-10-16)19(26)8-6-15-5-7-17(23(2)3)18(13-15)25(29)30/h5-8,13-14,16H,9-12H2,1-4H3,(H,22,27)/b8-6+/t14-/m0/s1
InChIKeyNGNVBEDVQRPLOI-OWNNVSBGSA-N
XLogP1.59
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11668883
methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 143005546
(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 6218913
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 2918068
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
methyl 1-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754986
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-aminophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11640480
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11539474

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate (CID 143005592) is methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C1CCN(C(=O)/C=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is NGNVBEDVQRPLOI-OWNNVSBGSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-14(21(28)31-4)22-20(27)16-9-11-24(12-10-16)19(26)8-6-15-5-7-17(23(2)3)18(13-15)25(29)30/h5-8,13-14,16H,9-12H2,1-4H3,(H,22,27)/b8-6+/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 432.48 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 143005592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).