(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol

C12H17FN4O2 — CID 134254337

IUPAC(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESNC/C(=C\F)COc1cnc(N2CC[C@H](O)C2)nc1
InChIInChI=1S/C12H17FN4O2/c13-3-9(4-14)8-19-11-5-15-12(16-6-11)17-2-1-10(18)7-17/h3,5-6,10,18H,1-2,4,7-8,14H2/b9-3+/t10-/m0/s1
InChIKeyPGWHLRYXOSBDBE-RZCNENHTSA-N
MW268.29 g/mol
LogP0.24
Rot. Bonds5

About (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol

(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 134254337) has the molecular formula C12H17FN4O2 and a molecular weight of 268.29 g/mol. Its IUPAC name is (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID134254337
Molecular FormulaC12H17FN4O2
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESNC/C(=C\F)COc1cnc(N2CC[C@H](O)C2)nc1
InChIInChI=1S/C12H17FN4O2/c13-3-9(4-14)8-19-11-5-15-12(16-6-11)17-2-1-10(18)7-17/h3,5-6,10,18H,1-2,4,7-8,14H2/b9-3+/t10-/m0/s1
InChIKeyPGWHLRYXOSBDBE-RZCNENHTSA-N
XLogP0.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol (CID 134254337) is (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol is NC/C(=C\F)COc1cnc(N2CC[C@H](O)C2)nc1.
What is the InChIKey of (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is PGWHLRYXOSBDBE-RZCNENHTSA-N. The full InChI is InChI=1S/C12H17FN4O2/c13-3-9(4-14)8-19-11-5-15-12(16-6-11)17-2-1-10(18)7-17/h3,5-6,10,18H,1-2,4,7-8,14H2/b9-3+/t10-/m0/s1.
What are the key properties of (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol?
(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 268.29 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 134254337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).