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

C16H26FN7O — CID 128994794

IUPAC1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2nnnn2C(C)C)on1
InChIInChI=1S/C16H26FN7O/c1-11(2)24-16(18-20-21-24)10-22(4)8-14-6-13(17)7-23(14)9-15-5-12(3)19-25-15/h5,11,13-14H,6-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyBHTWORFYBZIFCX-KBPBESRZSA-N
MW351.43 g/mol
LogP1.59
Rot. Bonds7

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

1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine (PubChem CID 128994794) has the molecular formula C16H26FN7O and a molecular weight of 351.43 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-[(1-propan-2-yltetrazol-5-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-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine
PubChem CID128994794
Molecular FormulaC16H26FN7O
Molecular Weight351.43 g/mol
Exact Mass351.22
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2nnnn2C(C)C)on1
InChIInChI=1S/C16H26FN7O/c1-11(2)24-16(18-20-21-24)10-22(4)8-14-6-13(17)7-23(14)9-15-5-12(3)19-25-15/h5,11,13-14H,6-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyBHTWORFYBZIFCX-KBPBESRZSA-N
XLogP1.59
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[(1-propan-2-yltetrazol-5-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-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine (CID 128994794) is 1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-yltetrazol-5-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-[(1-propan-2-yltetrazol-5-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-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine is Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2nnnn2C(C)C)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-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine?
The InChIKey is BHTWORFYBZIFCX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26FN7O/c1-11(2)24-16(18-20-21-24)10-22(4)8-14-6-13(17)7-23(14)9-15-5-12(3)19-25-15/h5,11,13-14H,6-10H2,1-4H3/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-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine has a molecular weight of 351.43 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine is sourced from PubChem (CID 128994794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).