1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate

C24H34N2O5 — CID 8924499

IUPAC1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C24H34N2O5/c1-16(21(27)25-20-11-7-9-17-8-5-6-10-19(17)20)30-22(28)18-12-14-26(15-13-18)23(29)31-24(2,3)4/h5-6,8,10,16,18,20H,7,9,11-15H2,1-4H3,(H,25,27)/t16-,20-/m0/s1
InChIKeyGXBCWGFFBGYIHG-JXFKEZNVSA-N
MW430.55 g/mol
LogP3.76
Rot. Bonds4

About 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate (PubChem CID 8924499) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate
PubChem CID8924499
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C24H34N2O5/c1-16(21(27)25-20-11-7-9-17-8-5-6-10-19(17)20)30-22(28)18-12-14-26(15-13-18)23(29)31-24(2,3)4/h5-6,8,10,16,18,20H,7,9,11-15H2,1-4H3,(H,25,27)/t16-,20-/m0/s1
InChIKeyGXBCWGFFBGYIHG-JXFKEZNVSA-N
XLogP3.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924509
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924588
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate (CID 8924499) is 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate is C[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate?
The InChIKey is GXBCWGFFBGYIHG-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-16(21(27)25-20-11-7-9-17-8-5-6-10-19(17)20)30-22(28)18-12-14-26(15-13-18)23(29)31-24(2,3)4/h5-6,8,10,16,18,20H,7,9,11-15H2,1-4H3,(H,25,27)/t16-,20-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8924499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).