methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate

C19H21ClFNO4 — CID 123795595

IUPACmethyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(Oc1cc(F)c(C(N)=O)cc1Cl)C(C3)C2
InChIInChI=1S/C19H21ClFNO4/c1-25-18(24)19-6-9-2-10(7-19)16(11(3-9)8-19)26-15-5-14(21)12(17(22)23)4-13(15)20/h4-5,9-11,16H,2-3,6-8H2,1H3,(H2,22,23)
InChIKeyLNLGUWOSENCGAI-UHFFFAOYSA-N
MW381.83 g/mol
LogP3.32
Rot. Bonds4

About methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate

methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate (PubChem CID 123795595) has the molecular formula C19H21ClFNO4 and a molecular weight of 381.83 g/mol. Its IUPAC name is methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate
PubChem CID123795595
Molecular FormulaC19H21ClFNO4
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Namemethyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(Oc1cc(F)c(C(N)=O)cc1Cl)C(C3)C2
InChIInChI=1S/C19H21ClFNO4/c1-25-18(24)19-6-9-2-10(7-19)16(11(3-9)8-19)26-15-5-14(21)12(17(22)23)4-13(15)20/h4-5,9-11,16H,2-3,6-8H2,1H3,(H2,22,23)
InChIKeyLNLGUWOSENCGAI-UHFFFAOYSA-N
XLogP3.32
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate?
The IUPAC name of methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate (CID 123795595) is methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate?
The canonical SMILES for methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)C(Oc1cc(F)c(C(N)=O)cc1Cl)C(C3)C2.
What is the InChIKey of methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate?
The InChIKey is LNLGUWOSENCGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4/c1-25-18(24)19-6-9-2-10(7-19)16(11(3-9)8-19)26-15-5-14(21)12(17(22)23)4-13(15)20/h4-5,9-11,16H,2-3,6-8H2,1H3,(H2,22,23).
What are the key properties of methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate?
methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate has a molecular weight of 381.83 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate is sourced from PubChem (CID 123795595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).