[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

C19H21BrFNO3 — CID 7415252

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1F
InChIInChI=1S/C19H21BrFNO3/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(24)25-10-16(23)22-15-4-2-1-3-14(15)21/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13+,18?,19?
InChIKeyKBBZLFCCHRDQMI-NFAYLAGKSA-N
MW410.28 g/mol
LogP4.04
Rot. Bonds4

About [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7415252) has the molecular formula C19H21BrFNO3 and a molecular weight of 410.28 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7415252
Molecular FormulaC19H21BrFNO3
Molecular Weight410.28 g/mol
Exact Mass409.07
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1F
InChIInChI=1S/C19H21BrFNO3/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(24)25-10-16(23)22-15-4-2-1-3-14(15)21/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13+,18?,19?
InChIKeyKBBZLFCCHRDQMI-NFAYLAGKSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5008790
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315856
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2124189
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98290128
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98401636
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-(naphthalen-1-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7867122

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7415252) is [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is KBBZLFCCHRDQMI-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H21BrFNO3/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)17(24)25-10-16(23)22-15-4-2-1-3-14(15)21/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13+,18?,19?.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 410.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7415252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).