1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione

C11H15BrN4O4 — CID 110154422

IUPAC1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
SMILESNCCC(=O)N1C[C@H](O)[C@@H](n2cc(Br)c(=O)[nH]c2=O)C1
InChIInChI=1S/C11H15BrN4O4/c12-6-3-16(11(20)14-10(6)19)7-4-15(5-8(7)17)9(18)1-2-13/h3,7-8,17H,1-2,4-5,13H2,(H,14,19,20)/t7-,8-/m0/s1
InChIKeyBVOVBEWAJPAIOV-YUMQZZPRSA-N
MW347.17 g/mol
LogP-1.61
Rot. Bonds3

About 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione

1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione (PubChem CID 110154422) has the molecular formula C11H15BrN4O4 and a molecular weight of 347.17 g/mol. Its IUPAC name is 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
PubChem CID110154422
Molecular FormulaC11H15BrN4O4
Molecular Weight347.17 g/mol
Exact Mass346.03
IUPAC Name1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
SMILESNCCC(=O)N1C[C@H](O)[C@@H](n2cc(Br)c(=O)[nH]c2=O)C1
InChIInChI=1S/C11H15BrN4O4/c12-6-3-16(11(20)14-10(6)19)7-4-15(5-8(7)17)9(18)1-2-13/h3,7-8,17H,1-2,4-5,13H2,(H,14,19,20)/t7-,8-/m0/s1
InChIKeyBVOVBEWAJPAIOV-YUMQZZPRSA-N
XLogP-1.61
TPSA121.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
CID 110154440
1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 110160389
1-[(3R,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175656725
5-bromo-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 146123254
1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175661408
3-amino-1-[(3R,4R)-3-hydroxy-4-pyrazol-1-ylpyrrolidin-1-yl]propan-1-one
CID 129497156
3-amino-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 53409663
3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 110154457
(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110154489
5-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;oxane
CID 68762751
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134
3-amino-1-(3-hydroxy-4-methoxypyrrolidin-1-yl)propan-1-one
CID 121203853

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione (CID 110154422) is 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione is NCCC(=O)N1C[C@H](O)[C@@H](n2cc(Br)c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione?
The InChIKey is BVOVBEWAJPAIOV-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H15BrN4O4/c12-6-3-16(11(20)14-10(6)19)7-4-15(5-8(7)17)9(18)1-2-13/h3,7-8,17H,1-2,4-5,13H2,(H,14,19,20)/t7-,8-/m0/s1.
What are the key properties of 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione?
1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione has a molecular weight of 347.17 g/mol, XLogP of -1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 110154422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).