(3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one

C19H28FNO2 — CID 118501785

IUPAC(3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one
SMILESCCC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C19H28FNO2/c1-3-5-15-6-4-7-18(21)19(22)23-13(2)17(15)12-14-8-10-16(20)11-9-14/h8-11,13,15,17-18H,3-7,12,21H2,1-2H3/t13-,15-,17-,18-/m0/s1
InChIKeyDMWXYMPIWGMBKK-IKICRFKJSA-N
MW321.44 g/mol
LogP3.84
Rot. Bonds4

About (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one

(3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one (PubChem CID 118501785) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one
PubChem CID118501785
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name(3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one
SMILESCCC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C19H28FNO2/c1-3-5-15-6-4-7-18(21)19(22)23-13(2)17(15)12-14-8-10-16(20)11-9-14/h8-11,13,15,17-18H,3-7,12,21H2,1-2H3/t13-,15-,17-,18-/m0/s1
InChIKeyDMWXYMPIWGMBKK-IKICRFKJSA-N
XLogP3.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one?
The IUPAC name of (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one (CID 118501785) is (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one.
What is the SMILES notation for (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one?
The canonical SMILES for (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one is CCC[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1.
What is the InChIKey of (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one?
The InChIKey is DMWXYMPIWGMBKK-IKICRFKJSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-3-5-15-6-4-7-18(21)19(22)23-13(2)17(15)12-14-8-10-16(20)11-9-14/h8-11,13,15,17-18H,3-7,12,21H2,1-2H3/t13-,15-,17-,18-/m0/s1.
What are the key properties of (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one?
(3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one has a molecular weight of 321.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8R,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-propyloxonan-2-one is sourced from PubChem (CID 118501785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).