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

C16H25N3O3 — CID 86283799

IUPAC(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C16H25N3O3/c1-11(2)13-9-19(10-14(13)16(20)21)8-12-6-17-15(18-7-12)4-5-22-3/h6-7,11,13-14H,4-5,8-10H2,1-3H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyGQLZSFUJRWIMRN-UONOGXRCSA-N
MW307.39 g/mol
LogP1.45
Rot. Bonds7

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

(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 86283799) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID86283799
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C16H25N3O3/c1-11(2)13-9-19(10-14(13)16(20)21)8-12-6-17-15(18-7-12)4-5-22-3/h6-7,11,13-14H,4-5,8-10H2,1-3H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyGQLZSFUJRWIMRN-UONOGXRCSA-N
XLogP1.45
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.45
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-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 86283799) is (3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is COCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1.
What is the InChIKey of (3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is GQLZSFUJRWIMRN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)13-9-19(10-14(13)16(20)21)8-12-6-17-15(18-7-12)4-5-22-3/h6-7,11,13-14H,4-5,8-10H2,1-3H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).