(3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine

C18H24FN3O — CID 97066869

IUPAC(3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
SMILESCc1nc(CN(Cc2ccc(F)cc2)[C@H]2CCN(C)C2)oc1C
InChIInChI=1S/C18H24FN3O/c1-13-14(2)23-18(20-13)12-22(17-8-9-21(3)11-17)10-15-4-6-16(19)7-5-15/h4-7,17H,8-12H2,1-3H3/t17-/m0/s1
InChIKeyBUALLUHICDEBBN-KRWDZBQOSA-N
MW317.41 g/mol
LogP3.14
Rot. Bonds5

About (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine

(3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine (PubChem CID 97066869) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
PubChem CID97066869
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name(3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
SMILESCc1nc(CN(Cc2ccc(F)cc2)[C@H]2CCN(C)C2)oc1C
InChIInChI=1S/C18H24FN3O/c1-13-14(2)23-18(20-13)12-22(17-8-9-21(3)11-17)10-15-4-6-16(19)7-5-15/h4-7,17H,8-12H2,1-3H3/t17-/m0/s1
InChIKeyBUALLUHICDEBBN-KRWDZBQOSA-N
XLogP3.14
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine (CID 97066869) is (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine is Cc1nc(CN(Cc2ccc(F)cc2)[C@H]2CCN(C)C2)oc1C.
What is the InChIKey of (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine?
The InChIKey is BUALLUHICDEBBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-13-14(2)23-18(20-13)12-22(17-8-9-21(3)11-17)10-15-4-6-16(19)7-5-15/h4-7,17H,8-12H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine?
(3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine has a molecular weight of 317.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 97066869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).