(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid

C14H20N4O4 — CID 155757076

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2cnccn2)C[C@H]1C(=O)O
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-9(6-10(18)12(19)20)17-11-7-15-4-5-16-11/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyOLHNDIPRIMQUKR-UWVGGRQHSA-N
MW308.34 g/mol
LogP1.35
Rot. Bonds3

About (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid (PubChem CID 155757076) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
PubChem CID155757076
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2cnccn2)C[C@H]1C(=O)O
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-9(6-10(18)12(19)20)17-11-7-15-4-5-16-11/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyOLHNDIPRIMQUKR-UWVGGRQHSA-N
XLogP1.35
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59226232
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
(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-2-yloxypyrrolidine-2-carboxylic acid
CID 24902615
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173988
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1H-pyrazol-4-yl)pyrrolidine-2-carboxylic acid
CID 165163485
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
CID 68809634
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-4-yloxypyrrolidine-2-carboxylic acid
CID 24902616
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid (CID 155757076) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](Nc2cnccn2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is OLHNDIPRIMQUKR-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-9(6-10(18)12(19)20)17-11-7-15-4-5-16-11/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,17)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 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-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155757076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).