(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate

C22H39N3O8 — CID 123185062

IUPAC(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.COC(=O)[C@@H]1CCCNC1
InChIInChI=1S/C15H26N2O6.C7H13NO2/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;1-10-7(9)6-3-2-4-8-5-6/h10H,7-9H2,1-6H3,(H,18,19);6,8H,2-5H2,1H3/t10-;6-/m11/s1
InChIKeyHSNNJOHERJFPIQ-XVXNZIITSA-N
MW473.57 g/mol
LogP2.09
Rot. Bonds2

About (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate

(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate (PubChem CID 123185062) has the molecular formula C22H39N3O8 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate.

Molecular Properties

Compound Name(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate
PubChem CID123185062
Molecular FormulaC22H39N3O8
Molecular Weight473.57 g/mol
Exact Mass473.27
IUPAC Name(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.COC(=O)[C@@H]1CCCNC1
InChIInChI=1S/C15H26N2O6.C7H13NO2/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;1-10-7(9)6-3-2-4-8-5-6/h10H,7-9H2,1-6H3,(H,18,19);6,8H,2-5H2,1H3/t10-;6-/m11/s1
InChIKeyHSNNJOHERJFPIQ-XVXNZIITSA-N
XLogP2.09
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-{[(Tert-butoxy)carbonyl]amino}propanoyl)piperidine-3-carboxylic acid
CID 137704378
N-[(R)-1-[3-(1-tert-butoxycarbonyl-4-piperidyl)propionyl]-3-piperidylcarbonyl]-2(S)-acetylamino-beta-alanine
CID 12991326
1-Boc-3-Boc-amino-3-piperidinecarboxylic acid
CID 24729643
1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carboxylic acid
CID 67744622
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 69817823
2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 69818363
2-acetamido-3-[[(3S)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 69942094
2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 69942370
N-[(3R)-1-{3-(1-tert-butoxycarbonyl-4-piperidyl)propionyl}-3-piperidylcarbonyl]-2(S)-(2-aminoacetyl)amino-beta-alanine
CID 86587227
3-Methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
CID 122604946
2-[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid
CID 138685480
2-[1-[4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]acetic acid
CID 138685483

Frequently Asked Questions

What is the IUPAC name of (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate?
The IUPAC name of (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate (CID 123185062) is (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate.
What is the SMILES notation for (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate?
The canonical SMILES for (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.COC(=O)[C@@H]1CCCNC1.
What is the InChIKey of (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate?
The InChIKey is HSNNJOHERJFPIQ-XVXNZIITSA-N. The full InChI is InChI=1S/C15H26N2O6.C7H13NO2/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6;1-10-7(9)6-3-2-4-8-5-6/h10H,7-9H2,1-6H3,(H,18,19);6,8H,2-5H2,1H3/t10-;6-/m11/s1.
What are the key properties of (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate?
(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate is sourced from PubChem (CID 123185062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).