(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid

C14H19N3O5 — CID 24902615

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ncccn2)C[C@H]1C(=O)O
InChIInChI=1S/C14H19N3O5/c1-14(2,3)22-13(20)17-8-9(7-10(17)11(18)19)21-12-15-5-4-6-16-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyBSHBMGNHDQQHQH-UWVGGRQHSA-N
MW309.32 g/mol
LogP1.32
Rot. Bonds3

About (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid (PubChem CID 24902615) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
PubChem CID24902615
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ncccn2)C[C@H]1C(=O)O
InChIInChI=1S/C14H19N3O5/c1-14(2,3)22-13(20)17-8-9(7-10(17)11(18)19)21-12-15-5-4-6-16-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyBSHBMGNHDQQHQH-UWVGGRQHSA-N
XLogP1.32
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 24902741
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-4-yloxypyrrolidine-2-carboxylic acid
CID 24902616
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 175576210
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 74349786
(2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24902618

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid (CID 24902615) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](Oc2ncccn2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid?
The InChIKey is BSHBMGNHDQQHQH-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-14(2,3)22-13(20)17-8-9(7-10(17)11(18)19)21-12-15-5-4-6-16-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24902615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).