ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate

C12H21N3O2 — CID 60913967

IUPACethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(C)CC#N)CC1
InChIInChI=1S/C12H21N3O2/c1-3-17-12(16)15-8-5-11(6-9-15)14-10(2)4-7-13/h10-11,14H,3-6,8-9H2,1-2H3
InChIKeyFPFXKIIJZQZYHD-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.50
Rot. Bonds4

About ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate

ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate (PubChem CID 60913967) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate
PubChem CID60913967
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(C)CC#N)CC1
InChIInChI=1S/C12H21N3O2/c1-3-17-12(16)15-8-5-11(6-9-15)14-10(2)4-7-13/h10-11,14H,3-6,8-9H2,1-2H3
InChIKeyFPFXKIIJZQZYHD-UHFFFAOYSA-N
XLogP1.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-methylbutan-2-ylamino)piperidine-1-carboxylate
CID 43196751
ethyl 4-(1-methylsulfonylpropan-2-ylamino)piperidine-1-carboxylate
CID 64628906
ethyl 4-[(3-hydroxy-3-methylbutan-2-yl)amino]piperidine-1-carboxylate
CID 65333122
ethyl 4-[[(1S)-1-cycloheptylethyl]amino]piperidine-1-carboxylate
CID 81390651
ethyl 4-(2-hydroxypropylamino)piperidine-1-carboxylate
CID 43776223
ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate
CID 62899266
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
ethyl 4-[[(2S)-1-hydroxybutan-2-yl]amino]piperidine-1-carboxylate
CID 104980485
2-[(1-ethoxycarbonylpiperidin-4-yl)amino]butanoic acid
CID 64667745
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]piperidine-1-carboxylate
CID 43086420
ethyl 4-[(1-hydroxy-4-methylpentan-2-yl)amino]piperidine-1-carboxylate
CID 61246563
ethyl 4-[(3-amino-2-methyl-3-oxopropyl)amino]piperidine-1-carboxylate
CID 43312132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate (CID 60913967) is ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(C)CC#N)CC1.
What is the InChIKey of ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate?
The InChIKey is FPFXKIIJZQZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-17-12(16)15-8-5-11(6-9-15)14-10(2)4-7-13/h10-11,14H,3-6,8-9H2,1-2H3.
What are the key properties of ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate?
ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate is sourced from PubChem (CID 60913967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).