tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C31H49N3O7 — CID 158081768

IUPACtert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)c1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O3.C11H19NO4/c1-14(2)15-6-8-17(9-7-15)21-18(23)16-10-12-22(13-11-16)19(24)25-20(3,4)5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-9,14,16H,10-13H2,1-5H3,(H,21,23);8H,4-7H2,1-3H3,(H,13,14)
InChIKeyFNAQRRFHSAAMJN-UHFFFAOYSA-N
MW575.75 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 158081768) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID158081768
Molecular FormulaC31H49N3O7
Molecular Weight575.75 g/mol
Exact Mass575.36
IUPAC Nametert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)c1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O3.C11H19NO4/c1-14(2)15-6-8-17(9-7-15)21-18(23)16-10-12-22(13-11-16)19(24)25-20(3,4)5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-9,14,16H,10-13H2,1-5H3,(H,21,23);8H,4-7H2,1-3H3,(H,13,14)
InChIKeyFNAQRRFHSAAMJN-UHFFFAOYSA-N
XLogP6.11
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 26288905
tert-butyl 4-[[4-[ethyl(propan-2-yl)amino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 46560459
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
1-N-propan-2-yl-4-N-(4-propan-2-ylphenyl)piperidine-1,4-dicarboxamide
CID 46428935
acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
CID 70287063
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-(2-cyclopropylacetyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 51000910
tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate
CID 46185969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 158081768) is tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)c1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is FNAQRRFHSAAMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.C11H19NO4/c1-14(2)15-6-8-17(9-7-15)21-18(23)16-10-12-22(13-11-16)19(24)25-20(3,4)5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-9,14,16H,10-13H2,1-5H3,(H,21,23);8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 575.75 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158081768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).