ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate

C16H29N3O5 — CID 70111270

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCNC1
InChIInChI=1S/C16H29N3O5/c1-5-23-13(20)9-12(19-15(22)24-16(2,3)4)14(21)18-11-7-6-8-17-10-11/h11-12,17H,5-10H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyKBRHDJBXFNWEQI-UHFFFAOYSA-N
MW343.42 g/mol
LogP0.70
Rot. Bonds6

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate (PubChem CID 70111270) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
PubChem CID70111270
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCNC1
InChIInChI=1S/C16H29N3O5/c1-5-23-13(20)9-12(19-15(22)24-16(2,3)4)14(21)18-11-7-6-8-17-10-11/h11-12,17H,5-10H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyKBRHDJBXFNWEQI-UHFFFAOYSA-N
XLogP0.70
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate (CID 70111270) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCNC1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate?
The InChIKey is KBRHDJBXFNWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-5-23-13(20)9-12(19-15(22)24-16(2,3)4)14(21)18-11-7-6-8-17-10-11/h11-12,17H,5-10H2,1-4H3,(H,18,21)(H,19,22).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate has a molecular weight of 343.42 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate is sourced from PubChem (CID 70111270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).