(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid

C17H28N2O4 — CID 70043529

IUPAC(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC[C@H](CCC#N)C(=O)O)CC1
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-11-8-13(9-12-19)6-7-14(15(20)21)5-4-10-18/h13-14H,4-9,11-12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyDYZDSTIMDCJJQV-AWEZNQCLSA-N
MW324.42 g/mol
LogP3.42
Rot. Bonds6

About (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid

(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid (PubChem CID 70043529) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
PubChem CID70043529
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC[C@H](CCC#N)C(=O)O)CC1
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-11-8-13(9-12-19)6-7-14(15(20)21)5-4-10-18/h13-14H,4-9,11-12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyDYZDSTIMDCJJQV-AWEZNQCLSA-N
XLogP3.42
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
CID 71813990
2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 91041439
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 125180523
(3R)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]butanoyl]piperidine-3-carboxylic acid
CID 70237117
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]oxypiperidine-1-carboxylate
CID 155751765
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The IUPAC name of (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid (CID 70043529) is (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid is CC(C)(C)OC(=O)N1CCC(CC[C@H](CCC#N)C(=O)O)CC1.
What is the InChIKey of (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The InChIKey is DYZDSTIMDCJJQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-11-8-13(9-12-19)6-7-14(15(20)21)5-4-10-18/h13-14H,4-9,11-12H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid has a molecular weight of 324.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 70043529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).