tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C28H51N3O7 — CID 158727548

IUPACtert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CCCN(CCC)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O3.C11H19NO4/c1-6-10-18(11-7-2)15(20)14-9-8-12-19(13-14)16(21)22-17(3,4)5;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h14H,6-13H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14)/t14-;8-/m11/s1
InChIKeyIKRUMPYFXCHGKE-PBPUAIFLSA-N
MW541.73 g/mol
LogP5.00
Rot. Bonds6

About tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 158727548) has the molecular formula C28H51N3O7 and a molecular weight of 541.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID158727548
Molecular FormulaC28H51N3O7
Molecular Weight541.73 g/mol
Exact Mass541.37
IUPAC Nametert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CCCN(CCC)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O3.C11H19NO4/c1-6-10-18(11-7-2)15(20)14-9-8-12-19(13-14)16(21)22-17(3,4)5;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h14H,6-13H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14)/t14-;8-/m11/s1
InChIKeyIKRUMPYFXCHGKE-PBPUAIFLSA-N
XLogP5.00
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 158727548) is tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CCCN(CCC)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is IKRUMPYFXCHGKE-PBPUAIFLSA-N. The full InChI is InChI=1S/C17H32N2O3.C11H19NO4/c1-6-10-18(11-7-2)15(20)14-9-8-12-19(13-14)16(21)22-17(3,4)5;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h14H,6-13H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14)/t14-;8-/m11/s1.
What are the key properties of tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 541.73 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(dipropylcarbamoyl)piperidine-1-carboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 158727548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).