1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate

C14H22N2O4 — CID 146049651

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate
SMILES[C-]#[N+][C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC
InChIInChI=1S/C14H22N2O4/c1-6-19-12(17)10-9-16(8-7-11(10)15-5)13(18)20-14(2,3)4/h10-11H,6-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyAYFAWDNZYNVRAB-MNOVXSKESA-N
MW282.34 g/mol
LogP2.09
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate (PubChem CID 146049651) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate
PubChem CID146049651
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate
SMILES[C-]#[N+][C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC
InChIInChI=1S/C14H22N2O4/c1-6-19-12(17)10-9-16(8-7-11(10)15-5)13(18)20-14(2,3)4/h10-11H,6-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyAYFAWDNZYNVRAB-MNOVXSKESA-N
XLogP2.09
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate (CID 146049651) is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate is [C-]#[N+][C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate?
The InChIKey is AYFAWDNZYNVRAB-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22N2O4/c1-6-19-12(17)10-9-16(8-7-11(10)15-5)13(18)20-14(2,3)4/h10-11H,6-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-isocyanopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 146049651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).