1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid

C15H21N3O4 — CID 103719560

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ncccn2)(C(=O)O)C1
InChIInChI=1S/C15H21N3O4/c1-14(2,3)22-13(21)18-8-5-15(10-18,12(19)20)9-11-16-6-4-7-17-11/h4,6-7H,5,8-10H2,1-3H3,(H,19,20)
InChIKeyHFYPNTLKRBBWRY-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.73
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 103719560) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID103719560
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ncccn2)(C(=O)O)C1
InChIInChI=1S/C15H21N3O4/c1-14(2,3)22-13(21)18-8-5-15(10-18,12(19)20)9-11-16-6-4-7-17-11/h4,6-7H,5,8-10H2,1-3H3,(H,19,20)
InChIKeyHFYPNTLKRBBWRY-UHFFFAOYSA-N
XLogP1.73
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
CID 103719533
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 103719545
3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate
CID 69194526
3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 104930689
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 124942719
3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 113241112
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxylic acid
CID 103719540

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid (CID 103719560) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2ncccn2)(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HFYPNTLKRBBWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-14(2,3)22-13(21)18-8-5-15(10-18,12(19)20)9-11-16-6-4-7-17-11/h4,6-7H,5,8-10H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103719560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).