methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate

C14H19FN4O5 — CID 70754809

IUPACmethyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H19FN4O5/c1-8-5-18(13(22)17-12(8)21)7-11(20)19-6-9(15)3-10(19)4-16-14(23)24-2/h5,9-10H,3-4,6-7H2,1-2H3,(H,16,23)(H,17,21,22)/t9-,10-/m0/s1
InChIKeyQHVUHWYANWBFNQ-UWVGGRQHSA-N
MW342.33 g/mol
LogP-0.86
Rot. Bonds4

About methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate

methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 70754809) has the molecular formula C14H19FN4O5 and a molecular weight of 342.33 g/mol. Its IUPAC name is methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID70754809
Molecular FormulaC14H19FN4O5
Molecular Weight342.33 g/mol
Exact Mass342.13
IUPAC Namemethyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H19FN4O5/c1-8-5-18(13(22)17-12(8)21)7-11(20)19-6-9(15)3-10(19)4-16-14(23)24-2/h5,9-10H,3-4,6-7H2,1-2H3,(H,16,23)(H,17,21,22)/t9-,10-/m0/s1
InChIKeyQHVUHWYANWBFNQ-UWVGGRQHSA-N
XLogP-0.86
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 11774582
1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 91796498
1-[2-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 126450682
N-cycloheptyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60734726
methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70750338
(1S,3S,4S)-N-(cyclopropylmethyl)-3-hydroxy-4-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 157012689
3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid
CID 24751135
(2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 171097287
N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 91786566
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
N-[1-(3-hydroxycyclobutyl)propyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 91767253

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate (CID 70754809) is methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate is COC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is QHVUHWYANWBFNQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H19FN4O5/c1-8-5-18(13(22)17-12(8)21)7-11(20)19-6-9(15)3-10(19)4-16-14(23)24-2/h5,9-10H,3-4,6-7H2,1-2H3,(H,16,23)(H,17,21,22)/t9-,10-/m0/s1.
What are the key properties of methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate?
methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 342.33 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 70754809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).