(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid

C14H19N3O4 — CID 118980688

IUPAC(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2cncnc2)C1
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(20)17-6-10(11(7-17)12(18)19)9-4-15-8-16-5-9/h4-5,8,10-11H,6-7H2,1-3H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyLMSKPAQWNGKRRY-WDEREUQCSA-N
MW293.32 g/mol
LogP1.51
Rot. Bonds2

About (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid (PubChem CID 118980688) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
PubChem CID118980688
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2cncnc2)C1
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(20)17-6-10(11(7-17)12(18)19)9-4-15-8-16-5-9/h4-5,8,10-11H,6-7H2,1-3H3,(H,18,19)/t10-,11+/m0/s1
InChIKeyLMSKPAQWNGKRRY-WDEREUQCSA-N
XLogP1.51
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762166
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid (CID 118980688) is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2cncnc2)C1.
What is the InChIKey of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid?
The InChIKey is LMSKPAQWNGKRRY-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,3)21-13(20)17-6-10(11(7-17)12(18)19)9-4-15-8-16-5-9/h4-5,8,10-11H,6-7H2,1-3H3,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118980688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).