N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide

C12H17FN4O4 — CID 128972837

IUPACN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2CC(N)=O)on1
InChIInChI=1S/C12H17FN4O4/c1-20-11-3-9(21-16-11)12(19)15-4-8-2-7(13)5-17(8)6-10(14)18/h3,7-8H,2,4-6H2,1H3,(H2,14,18)(H,15,19)/t7-,8-/m0/s1
InChIKeyWMQTXVFBAFLKPP-YUMQZZPRSA-N
MW300.29 g/mol
LogP-0.69
Rot. Bonds6

About N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide

N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide (PubChem CID 128972837) has the molecular formula C12H17FN4O4 and a molecular weight of 300.29 g/mol. Its IUPAC name is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide
PubChem CID128972837
Molecular FormulaC12H17FN4O4
Molecular Weight300.29 g/mol
Exact Mass300.12
IUPAC NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2CC(N)=O)on1
InChIInChI=1S/C12H17FN4O4/c1-20-11-3-9(21-16-11)12(19)15-4-8-2-7(13)5-17(8)6-10(14)18/h3,7-8H,2,4-6H2,1H3,(H2,14,18)(H,15,19)/t7-,8-/m0/s1
InChIKeyWMQTXVFBAFLKPP-YUMQZZPRSA-N
XLogP-0.69
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide (CID 128972837) is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide is COc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2CC(N)=O)on1.
What is the InChIKey of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide?
The InChIKey is WMQTXVFBAFLKPP-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17FN4O4/c1-20-11-3-9(21-16-11)12(19)15-4-8-2-7(13)5-17(8)6-10(14)18/h3,7-8H,2,4-6H2,1H3,(H2,14,18)(H,15,19)/t7-,8-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide?
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide has a molecular weight of 300.29 g/mol, XLogP of -0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methoxy-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 128972837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).