(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol

C16H20ClNO5 — CID 155127072

IUPAC(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol
SMILESCC1(C)CC([C@@H](O)c2cccc(Cl)c2)N1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H16ClNO.C4H4O4/c1-12(2)7-10(14-12)11(15)8-4-3-5-9(13)6-8;5-3(6)1-2-4(7)8/h3-6,10-11,14-15H,7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10?,11-;/m0./s1
InChIKeyMEXHJKVTGOQPQM-PGRWWKEESA-N
MW341.79 g/mol
LogP2.23
Rot. Bonds4

About (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol

(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol (PubChem CID 155127072) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol
PubChem CID155127072
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol
SMILESCC1(C)CC([C@@H](O)c2cccc(Cl)c2)N1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H16ClNO.C4H4O4/c1-12(2)7-10(14-12)11(15)8-4-3-5-9(13)6-8;5-3(6)1-2-4(7)8/h3-6,10-11,14-15H,7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10?,11-;/m0./s1
InChIKeyMEXHJKVTGOQPQM-PGRWWKEESA-N
XLogP2.23
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methanol
CID 155126922
bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate
CID 155127069
(R)-(4,4-dimethylazetidin-2-yl)-(3-fluorophenyl)methanol;hydrochloride
CID 155126943
(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol
CID 163219268
(R)-(3-chlorophenyl)-[(3R)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride
CID 163219237
1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one
CID 70517621
(6R)-6-[(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylpiperidine-1-carboxylic acid
CID 155126957
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
(R)-[(2R)-5,5-dimethylpyrrolidin-2-yl]-(3-methylphenyl)methanol
CID 162391391
(3-chlorophenyl)-[(2R,5S)-5-propylpyrrolidin-2-yl]methanol
CID 170314593
4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76905495
(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol?
The IUPAC name of (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol (CID 155127072) is (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol.
What is the SMILES notation for (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol?
The canonical SMILES for (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol is CC1(C)CC([C@@H](O)c2cccc(Cl)c2)N1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol?
The InChIKey is MEXHJKVTGOQPQM-PGRWWKEESA-N. The full InChI is InChI=1S/C12H16ClNO.C4H4O4/c1-12(2)7-10(14-12)11(15)8-4-3-5-9(13)6-8;5-3(6)1-2-4(7)8/h3-6,10-11,14-15H,7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10?,11-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol?
(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol has a molecular weight of 341.79 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol is sourced from PubChem (CID 155127072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).