[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C19H21Cl2NO3 — CID 7844088

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccccc1Cl
InChIInChI=1S/C19H21Cl2NO3/c20-14-3-1-2-4-15(14)22-16(23)10-25-17(24)18-6-12-5-13(7-18)9-19(21,8-12)11-18/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13+,18?,19?
InChIKeyZXCGSUWYYFPOFD-NFAYLAGKSA-N
MW382.29 g/mol
LogP4.40
Rot. Bonds4

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

[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7844088) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7844088
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccccc1Cl
InChIInChI=1S/C19H21Cl2NO3/c20-14-3-1-2-4-15(14)22-16(23)10-25-17(24)18-6-12-5-13(7-18)9-19(21,8-12)11-18/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13+,18?,19?
InChIKeyZXCGSUWYYFPOFD-NFAYLAGKSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.40
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-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98220749
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98301041
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 5124422
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2124189
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592719
[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5008790

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7844088) is [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is ZXCGSUWYYFPOFD-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c20-14-3-1-2-4-15(14)22-16(23)10-25-17(24)18-6-12-5-13(7-18)9-19(21,8-12)11-18/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13+,18?,19?.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 382.29 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7844088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).