1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine

C16H23FN4O2 — CID 128991102

IUPAC1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2ncc(C)o2)on1
InChIInChI=1S/C16H23FN4O2/c1-11-4-15(23-19-11)9-21-7-13(17)5-14(21)8-20(3)10-16-18-6-12(2)22-16/h4,6,13-14H,5,7-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyBVKFWEBWKQKHFG-KBPBESRZSA-N
MW322.38 g/mol
LogP2.32
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine

1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine (PubChem CID 128991102) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
PubChem CID128991102
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2ncc(C)o2)on1
InChIInChI=1S/C16H23FN4O2/c1-11-4-15(23-19-11)9-21-7-13(17)5-14(21)8-20(3)10-16-18-6-12(2)22-16/h4,6,13-14H,5,7-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyBVKFWEBWKQKHFG-KBPBESRZSA-N
XLogP2.32
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine (CID 128991102) is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine is Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2ncc(C)o2)on1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
The InChIKey is BVKFWEBWKQKHFG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-11-4-15(23-19-11)9-21-7-13(17)5-14(21)8-20(3)10-16-18-6-12(2)22-16/h4,6,13-14H,5,7-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine has a molecular weight of 322.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine is sourced from PubChem (CID 128991102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).