tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid

C32H46N2O4 — CID 162050309

IUPACtert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid
SMILESCC(c1ccccc1)N1CCC[C@H](C(=O)O)C1.CC(c1ccccc1)N1CCC[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27NO2.C14H19NO2/c1-14(15-9-6-5-7-10-15)19-12-8-11-16(13-19)17(20)21-18(2,3)4;1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17/h5-7,9-10,14,16H,8,11-13H2,1-4H3;2-4,6-7,11,13H,5,8-10H2,1H3,(H,16,17)/t14?,16-;11?,13-/m00/s1
InChIKeyYYLPGBKILOHFQE-WGUKYSFMSA-N
MW522.73 g/mol
LogP6.35
Rot. Bonds6

About tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid

tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid (PubChem CID 162050309) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid
PubChem CID162050309
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Nametert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid
SMILESCC(c1ccccc1)N1CCC[C@H](C(=O)O)C1.CC(c1ccccc1)N1CCC[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27NO2.C14H19NO2/c1-14(15-9-6-5-7-10-15)19-12-8-11-16(13-19)17(20)21-18(2,3)4;1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17/h5-7,9-10,14,16H,8,11-13H2,1-4H3;2-4,6-7,11,13H,5,8-10H2,1H3,(H,16,17)/t14?,16-;11?,13-/m00/s1
InChIKeyYYLPGBKILOHFQE-WGUKYSFMSA-N
XLogP6.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid?
The IUPAC name of tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid (CID 162050309) is tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid is CC(c1ccccc1)N1CCC[C@H](C(=O)O)C1.CC(c1ccccc1)N1CCC[C@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid?
The InChIKey is YYLPGBKILOHFQE-WGUKYSFMSA-N. The full InChI is InChI=1S/C18H27NO2.C14H19NO2/c1-14(15-9-6-5-7-10-15)19-12-8-11-16(13-19)17(20)21-18(2,3)4;1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17/h5-7,9-10,14,16H,8,11-13H2,1-4H3;2-4,6-7,11,13H,5,8-10H2,1H3,(H,16,17)/t14?,16-;11?,13-/m00/s1.
What are the key properties of tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid?
tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid has a molecular weight of 522.73 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 162050309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).