(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid

C16H25N3O4 — CID 129460484

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
SMILESC[C@H](c1ccc[nH]1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C16H25N3O4/c1-11(12-6-5-7-17-12)19-9-8-18(10-13(19)14(20)21)15(22)23-16(2,3)4/h5-7,11,13,17H,8-10H2,1-4H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyKBYYRHBAGYPYMB-YPMHNXCESA-N
MW323.39 g/mol
LogP2.08
Rot. Bonds3

About (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid

(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid (PubChem CID 129460484) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
PubChem CID129460484
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
SMILESC[C@H](c1ccc[nH]1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C16H25N3O4/c1-11(12-6-5-7-17-12)19-9-8-18(10-13(19)14(20)21)15(22)23-16(2,3)4/h5-7,11,13,17H,8-10H2,1-4H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyKBYYRHBAGYPYMB-YPMHNXCESA-N
XLogP2.08
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 129460354
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1S)-1-pyridin-2-ylethyl]piperazine-2-carboxylic acid
CID 129460310
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl 3-[1-(1H-pyrrol-2-yl)ethoxy]pyrrolidine-1-carboxylate
CID 71633658
tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 97175470
tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
CID 97175827
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl N-[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514
tert-butyl 3-[2-[1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 71633705
tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 97175994
tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 97175587

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid (CID 129460484) is (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid is C[C@H](c1ccc[nH]1)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-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid?
The InChIKey is KBYYRHBAGYPYMB-YPMHNXCESA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11(12-6-5-7-17-12)19-9-8-18(10-13(19)14(20)21)15(22)23-16(2,3)4/h5-7,11,13,17H,8-10H2,1-4H3,(H,20,21)/t11-,13+/m1/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid?
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 129460484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).