[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate

C18H20FN5O2 — CID 134819751

IUPAC[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1
InChIInChI=1S/C18H20FN5O2/c19-15-4-5-24(10-15)18-22-8-14(9-23-18)13-3-1-2-12(6-13)11-26-17(25)7-16(20)21/h1-3,6,8-9,15H,4-5,7,10-11H2,(H3,20,21)/t15-/m0/s1
InChIKeyHSSFLPYUGDUYNV-HNNXBMFYSA-N
MW357.39 g/mol
LogP2.06
Rot. Bonds6

About [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate

[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819751) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819751
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1
InChIInChI=1S/C18H20FN5O2/c19-15-4-5-24(10-15)18-22-8-14(9-23-18)13-3-1-2-12(6-13)11-26-17(25)7-16(20)21/h1-3,6,8-9,15H,4-5,7,10-11H2,(H3,20,21)/t15-/m0/s1
InChIKeyHSSFLPYUGDUYNV-HNNXBMFYSA-N
XLogP2.06
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 89600723
CID 89600723
CID 134819749
CID 134819749
CID 14999841
CID 14999841
CID 146029989
CID 146029989
CID 66546013
CID 66546013
CID 134819742
CID 134819742
CID 134819743
CID 134819743
CID 134819744
CID 134819744
CID 134819748
CID 134819748
CID 134819759
CID 134819759
CID 177656750
CID 177656750
CID 13911517
CID 13911517

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 134819751) is [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1.
What is the InChIKey of [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is HSSFLPYUGDUYNV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-15-4-5-24(10-15)18-22-8-14(9-23-18)13-3-1-2-12(6-13)11-26-17(25)7-16(20)21/h1-3,6,8-9,15H,4-5,7,10-11H2,(H3,20,21)/t15-/m0/s1.
What are the key properties of [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 357.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).