(3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid

C15H22N4O2 — CID 72931863

IUPAC(3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCNc1ncc(CN2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cn1
InChIInChI=1S/C15H22N4O2/c1-2-16-15-17-5-10(6-18-15)7-19-8-12(11-3-4-11)13(9-19)14(20)21/h5-6,11-13H,2-4,7-9H2,1H3,(H,20,21)(H,16,17,18)/t12-,13+/m0/s1
InChIKeyXKCROBOWTMUMHB-QWHCGFSZSA-N
MW290.37 g/mol
LogP1.45
Rot. Bonds6

About (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 72931863) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID72931863
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name(3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCNc1ncc(CN2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cn1
InChIInChI=1S/C15H22N4O2/c1-2-16-15-17-5-10(6-18-15)7-19-8-12(11-3-4-11)13(9-19)14(20)21/h5-6,11-13H,2-4,7-9H2,1H3,(H,20,21)(H,16,17,18)/t12-,13+/m0/s1
InChIKeyXKCROBOWTMUMHB-QWHCGFSZSA-N
XLogP1.45
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 72931863) is (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid is CCNc1ncc(CN2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cn1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XKCROBOWTMUMHB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-2-16-15-17-5-10(6-18-15)7-19-8-12(11-3-4-11)13(9-19)14(20)21/h5-6,11-13H,2-4,7-9H2,1H3,(H,20,21)(H,16,17,18)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72931863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).