methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate

C15H13ClN2O4 — CID 124888292

IUPACmethyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate
SMILESC#CC[C@@H]1NC(=O)N(Cc2cc(C(=O)OC)ccc2Cl)C1=O
InChIInChI=1S/C15H13ClN2O4/c1-3-4-12-13(19)18(15(21)17-12)8-10-7-9(14(20)22-2)5-6-11(10)16/h1,5-7,12H,4,8H2,2H3,(H,17,21)/t12-/m0/s1
InChIKeyDZJDQMRWVDNSAO-LBPRGKRZSA-N
MW320.73 g/mol
LogP1.57
Rot. Bonds4

About methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate

methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate (PubChem CID 124888292) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate
PubChem CID124888292
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Namemethyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate
SMILESC#CC[C@@H]1NC(=O)N(Cc2cc(C(=O)OC)ccc2Cl)C1=O
InChIInChI=1S/C15H13ClN2O4/c1-3-4-12-13(19)18(15(21)17-12)8-10-7-9(14(20)22-2)5-6-11(10)16/h1,5-7,12H,4,8H2,2H3,(H,17,21)/t12-/m0/s1
InChIKeyDZJDQMRWVDNSAO-LBPRGKRZSA-N
XLogP1.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione
CID 106509603
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 120844686
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate
CID 120844020
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate (CID 124888292) is methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate is C#CC[C@@H]1NC(=O)N(Cc2cc(C(=O)OC)ccc2Cl)C1=O.
What is the InChIKey of methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate?
The InChIKey is DZJDQMRWVDNSAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-3-4-12-13(19)18(15(21)17-12)8-10-7-9(14(20)22-2)5-6-11(10)16/h1,5-7,12H,4,8H2,2H3,(H,17,21)/t12-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate?
methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate has a molecular weight of 320.73 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(4S)-2,5-dioxo-4-prop-2-ynylimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 124888292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).