ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate

C16H27N5O4 — CID 58874246

IUPACethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\NC#N)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N5O4/c1-5-24-13(22)9-18-14(19-11-17)21-8-6-7-12(10-21)20-15(23)25-16(2,3)4/h12H,5-10H2,1-4H3,(H,18,19)(H,20,23)/t12-/m1/s1
InChIKeyFLMMASNIZSFGMK-GFCCVEGCSA-N
MW353.42 g/mol
LogP0.97
Rot. Bonds4

About ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate

ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate (PubChem CID 58874246) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate
PubChem CID58874246
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Nameethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\NC#N)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N5O4/c1-5-24-13(22)9-18-14(19-11-17)21-8-6-7-12(10-21)20-15(23)25-16(2,3)4/h12H,5-10H2,1-4H3,(H,18,19)(H,20,23)/t12-/m1/s1
InChIKeyFLMMASNIZSFGMK-GFCCVEGCSA-N
XLogP0.97
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate (CID 58874246) is ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate is CCOC(=O)C/N=C(\NC#N)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate?
The InChIKey is FLMMASNIZSFGMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-5-24-13(22)9-18-14(19-11-17)21-8-6-7-12(10-21)20-15(23)25-16(2,3)4/h12H,5-10H2,1-4H3,(H,18,19)(H,20,23)/t12-/m1/s1.
What are the key properties of ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate?
ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate has a molecular weight of 353.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(cyanoamino)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methylidene]amino]acetate is sourced from PubChem (CID 58874246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).