(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid

C17H25N3O4 — CID 129460310

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid
SMILESC[C@@H](c1ccccn1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C17H25N3O4/c1-12(13-7-5-6-8-18-13)20-10-9-19(11-14(20)15(21)22)16(23)24-17(2,3)4/h5-8,12,14H,9-11H2,1-4H3,(H,21,22)/t12-,14-/m0/s1
InChIKeyDYQPSPOVDNETRC-JSGCOSHPSA-N
MW335.40 g/mol
LogP2.15
Rot. Bonds3

About (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid

(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid (PubChem CID 129460310) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid
PubChem CID129460310
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid
SMILESC[C@@H](c1ccccn1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C17H25N3O4/c1-12(13-7-5-6-8-18-13)20-10-9-19(11-14(20)15(21)22)16(23)24-17(2,3)4/h5-8,12,14H,9-11H2,1-4H3,(H,21,22)/t12-,14-/m0/s1
InChIKeyDYQPSPOVDNETRC-JSGCOSHPSA-N
XLogP2.15
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 129460484
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
tert-butyl 3-[methyl(1-pyridin-2-ylethyl)amino]pyrrolidine-1-carboxylate
CID 71633239
tert-butyl (3S)-3-methyl-4-[(1R)-1-pyrazin-2-ylethyl]piperazine-1-carboxylate
CID 98084329
tert-butyl (3R)-3-methyl-4-[(1R)-1-pyrazin-2-ylethyl]piperazine-1-carboxylate
CID 129460598
tert-butyl 3-(1-pyridin-2-ylethoxymethyl)pyrrolidine-1-carboxylate
CID 71633691
tert-butyl (3R)-3-[[(1R)-1-pyridin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175876
tert-butyl 4-(2-hydroxy-2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 82045302
tert-butyl 3-[(1-pyridin-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 71633609
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175773
tert-butyl 3-[2-(1-pyridin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 71633708

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid (CID 129460310) is (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid is C[C@@H](c1ccccn1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid?
The InChIKey is DYQPSPOVDNETRC-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(13-7-5-6-8-18-13)20-10-9-19(11-14(20)15(21)22)16(23)24-17(2,3)4/h5-8,12,14H,9-11H2,1-4H3,(H,21,22)/t12-,14-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid?
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 129460310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).