[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

C18H30N4O4 — CID 90998263

IUPAC[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCCC(C)C(OC(=O)N1CCOCC1)C(=O)N(CCC#N)C1CCNC1
InChIInChI=1S/C18H30N4O4/c1-3-14(2)16(26-18(24)21-9-11-25-12-10-21)17(23)22(8-4-6-19)15-5-7-20-13-15/h14-16,20H,3-5,7-13H2,1-2H3
InChIKeyBBRVLGDPMUYLJT-UHFFFAOYSA-N
MW366.46 g/mol
LogP0.97
Rot. Bonds7

About [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (PubChem CID 90998263) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
PubChem CID90998263
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Name[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCCC(C)C(OC(=O)N1CCOCC1)C(=O)N(CCC#N)C1CCNC1
InChIInChI=1S/C18H30N4O4/c1-3-14(2)16(26-18(24)21-9-11-25-12-10-21)17(23)22(8-4-6-19)15-5-7-20-13-15/h14-16,20H,3-5,7-13H2,1-2H3
InChIKeyBBRVLGDPMUYLJT-UHFFFAOYSA-N
XLogP0.97
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (CID 90998263) is [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is CCC(C)C(OC(=O)N1CCOCC1)C(=O)N(CCC#N)C1CCNC1.
What is the InChIKey of [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The InChIKey is BBRVLGDPMUYLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-3-14(2)16(26-18(24)21-9-11-25-12-10-21)17(23)22(8-4-6-19)15-5-7-20-13-15/h14-16,20H,3-5,7-13H2,1-2H3.
What are the key properties of [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 90998263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).