(4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one

C21H25ClFNO — CID 124565764

IUPAC(4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C21H25ClFNO/c1-21(2)19(15-4-3-5-16(22)17(15)23)24(20(21)25)18-13-7-11-6-12(9-13)10-14(18)8-11/h3-5,11-14,18-19H,6-10H2,1-2H3/t11?,12?,13?,14?,18?,19-/m1/s1
InChIKeyYJSDFALSCPLSFK-NPPFAYQHSA-N
MW361.89 g/mol
LogP5.21
Rot. Bonds2

About (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one

(4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one (PubChem CID 124565764) has the molecular formula C21H25ClFNO and a molecular weight of 361.89 g/mol. Its IUPAC name is (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one
PubChem CID124565764
Molecular FormulaC21H25ClFNO
Molecular Weight361.89 g/mol
Exact Mass361.16
IUPAC Name(4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C21H25ClFNO/c1-21(2)19(15-4-3-5-16(22)17(15)23)24(20(21)25)18-13-7-11-6-12(9-13)10-14(18)8-11/h3-5,11-14,18-19H,6-10H2,1-2H3/t11?,12?,13?,14?,18?,19-/m1/s1
InChIKeyYJSDFALSCPLSFK-NPPFAYQHSA-N
XLogP5.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.89
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one (CID 124565764) is (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is YJSDFALSCPLSFK-NPPFAYQHSA-N. The full InChI is InChI=1S/C21H25ClFNO/c1-21(2)19(15-4-3-5-16(22)17(15)23)24(20(21)25)18-13-7-11-6-12(9-13)10-14(18)8-11/h3-5,11-14,18-19H,6-10H2,1-2H3/t11?,12?,13?,14?,18?,19-/m1/s1.
What are the key properties of (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one?
(4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 361.89 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-adamantyl)-4-(3-chloro-2-fluorophenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 124565764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).