(3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C15H23N3O3 — CID 72866859

IUPAC(3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOCc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C15H23N3O3/c1-10(2)12-7-18(8-13(12)15(19)20)6-11-4-16-14(9-21-3)17-5-11/h4-5,10,12-13H,6-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyHRKISNKGSFLPBP-QWHCGFSZSA-N
MW293.37 g/mol
LogP1.41
Rot. Bonds6

About (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72866859) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72866859
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOCc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C15H23N3O3/c1-10(2)12-7-18(8-13(12)15(19)20)6-11-4-16-14(9-21-3)17-5-11/h4-5,10,12-13H,6-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyHRKISNKGSFLPBP-QWHCGFSZSA-N
XLogP1.41
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72866859) is (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is COCc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1.
What is the InChIKey of (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is HRKISNKGSFLPBP-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(2)12-7-18(8-13(12)15(19)20)6-11-4-16-14(9-21-3)17-5-11/h4-5,10,12-13H,6-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72866859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).