[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate

C18H28N4O4 — CID 58582013

IUPAC[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
SMILESC=C(C)C[C@H](OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC)C1
InChIInChI=1S/C18H28N4O4/c1-4-21-6-5-18(12-19,13-21)20-16(23)15(11-14(2)3)26-17(24)22-7-9-25-10-8-22/h15H,2,4-11,13H2,1,3H3,(H,20,23)/t15-,18?/m0/s1
InChIKeyKUWCDGWEDMQCBN-BUSXIPJBSA-N
MW364.45 g/mol
LogP0.89
Rot. Bonds6

About [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate

[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate (PubChem CID 58582013) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
PubChem CID58582013
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
SMILESC=C(C)C[C@H](OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC)C1
InChIInChI=1S/C18H28N4O4/c1-4-21-6-5-18(12-19,13-21)20-16(23)15(11-14(2)3)26-17(24)22-7-9-25-10-8-22/h15H,2,4-11,13H2,1,3H3,(H,20,23)/t15-,18?/m0/s1
InChIKeyKUWCDGWEDMQCBN-BUSXIPJBSA-N
XLogP0.89
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-5-methyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582116
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582024
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-2-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582068
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582067
[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582104
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl] morpholine-4-carboxylate
CID 10162619
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 22260467
(4-cyano-1-ethylpiperidin-4-yl)carbamic acid
CID 90106138
ethyl N-[N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 69415770
[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10180053

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate?
The IUPAC name of [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate (CID 58582013) is [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate is C=C(C)C[C@H](OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC)C1.
What is the InChIKey of [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate?
The InChIKey is KUWCDGWEDMQCBN-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-4-21-6-5-18(12-19,13-21)20-16(23)15(11-14(2)3)26-17(24)22-7-9-25-10-8-22/h15H,2,4-11,13H2,1,3H3,(H,20,23)/t15-,18?/m0/s1.
What are the key properties of [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate?
[(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 58582013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).