(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate

C16H23N3O6 — CID 54584379

IUPAC(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate
SMILESO=C(NCCC1CC1)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H19N3O2.C4H4O4/c16-12(14-6-5-10-3-4-10)17-7-1-2-11-8-13-9-15-11;5-3(6)1-2-4(7)8/h8-10H,1-7H2,(H,13,15)(H,14,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZIZGQURJLNOICB-BTJKTKAUSA-N
MW353.38 g/mol
LogP1.58
Rot. Bonds9

About (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate

(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate (PubChem CID 54584379) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate
PubChem CID54584379
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate
SMILESO=C(NCCC1CC1)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H19N3O2.C4H4O4/c16-12(14-6-5-10-3-4-10)17-7-1-2-11-8-13-9-15-11;5-3(6)1-2-4(7)8/h8-10H,1-7H2,(H,13,15)(H,14,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZIZGQURJLNOICB-BTJKTKAUSA-N
XLogP1.58
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dicyclopropylmethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester;C2H2O4
CID 10978306
(Z)-but-2-enedioic acid;5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole
CID 71451010
(Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole
CID 71456317
(Z)-but-2-enedioic acid;5-[3-(3-methylbutoxy)propyl]-1H-imidazole
CID 71458153
3-(1H-imidazol-5-yl)propyl N-(2-methylpentyl)carbamate
CID 10515050
(S)-3-(1H-imidazol-4-yl)propyl 2-methylbutylcarbamate
CID 10776393
Cyclobutylmethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10490047
3-(1H-imidazol-4-yl)propyl pent-4-enylcarbamate hydrogenmalate
CID 10545988
Cyclopropylmethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10656714
2,2-Dimethylpropylcarbamic acid 3-(1H-imidazole-4-yl)propyl ester
CID 10633741
Cipralisant Maleate
CID 6450822
(E)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(2S)-heptan-2-yl]carbamate
CID 9951969

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate?
The IUPAC name of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate (CID 54584379) is (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate is O=C(NCCC1CC1)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate?
The InChIKey is ZIZGQURJLNOICB-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H19N3O2.C4H4O4/c16-12(14-6-5-10-3-4-10)17-7-1-2-11-8-13-9-15-11;5-3(6)1-2-4(7)8/h8-10H,1-7H2,(H,13,15)(H,14,16);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate?
(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate has a molecular weight of 353.38 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate is sourced from PubChem (CID 54584379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).