ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate

C25H41N3O6 — CID 100993647

IUPACethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CCCN(C(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1
InChIInChI=1S/C25H41N3O6/c1-5-33-23(31)20-11-8-13-27(17-20)21(29)18-9-6-12-26(15-18)22(30)19-10-7-14-28(16-19)24(32)34-25(2,3)4/h18-20H,5-17H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyZRKJGTCDJLDXQY-UFYCRDLUSA-N
MW479.62 g/mol
LogP2.67
Rot. Bonds4

About ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 100993647) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID100993647
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC Nameethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CCCN(C(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1
InChIInChI=1S/C25H41N3O6/c1-5-33-23(31)20-11-8-13-27(17-20)21(29)18-9-6-12-26(15-18)22(30)19-10-7-14-28(16-19)24(32)34-25(2,3)4/h18-20H,5-17H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyZRKJGTCDJLDXQY-UFYCRDLUSA-N
XLogP2.67
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate (CID 100993647) is ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CCCN(C(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)C1.
What is the InChIKey of ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is ZRKJGTCDJLDXQY-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-5-33-23(31)20-11-8-13-27(17-20)21(29)18-9-6-12-26(15-18)22(30)19-10-7-14-28(16-19)24(32)34-25(2,3)4/h18-20H,5-17H2,1-4H3/t18-,19-,20-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 100993647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).