2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate

C22H31FN6O3 — CID 137208707

IUPAC2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESNC(=O)C(=C/NC1CCN(C(=O)OCCN2CCCC2)CC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C22H31FN6O3/c23-16-3-5-18(6-4-16)27-20(24)19(21(25)30)15-26-17-7-11-29(12-8-17)22(31)32-14-13-28-9-1-2-10-28/h3-6,15,17,26H,1-2,7-14H2,(H2,24,27)(H2,25,30)/b19-15+
InChIKeyJGNDVWGZSINZAR-XDJHFCHBSA-N
MW446.53 g/mol
LogP1.47
Rot. Bonds8

About 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate

2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 137208707) has the molecular formula C22H31FN6O3 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID137208707
Molecular FormulaC22H31FN6O3
Molecular Weight446.53 g/mol
Exact Mass446.24
IUPAC Name2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESNC(=O)C(=C/NC1CCN(C(=O)OCCN2CCCC2)CC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C22H31FN6O3/c23-16-3-5-18(6-4-16)27-20(24)19(21(25)30)15-26-17-7-11-29(12-8-17)22(31)32-14-13-28-9-1-2-10-28/h3-6,15,17,26H,1-2,7-14H2,(H2,24,27)(H2,25,30)/b19-15+
InChIKeyJGNDVWGZSINZAR-XDJHFCHBSA-N
XLogP1.47
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-[1-(4-fluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709579
9-[1-(3-fluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709580
9-[1-(2,3-difluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709581
9-[1-(3,4-difluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709582
(5S)-3-[2,3-difluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-5-[(2H-pyrrol-5-ylamino)methyl]-1,3-oxazolidin-2-one
CID 57582245
(5S)-5-[(2H-pyrrol-5-ylamino)methyl]-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 57582284
(5S)-5-[[(3-methyl-2H-pyrrol-5-yl)amino]methyl]-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 57582308
(5S)-3-[2,3-difluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-5-[[(3-methyl-2H-pyrrol-5-yl)amino]methyl]-1,3-oxazolidin-2-one
CID 68152486
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
CID 137208693
oxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208695
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
(1-methylpiperidin-4-yl)methyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208703

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (CID 137208707) is 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate is NC(=O)C(=C/NC1CCN(C(=O)OCCN2CCCC2)CC1)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is JGNDVWGZSINZAR-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H31FN6O3/c23-16-3-5-18(6-4-16)27-20(24)19(21(25)30)15-26-17-7-11-29(12-8-17)22(31)32-14-13-28-9-1-2-10-28/h3-6,15,17,26H,1-2,7-14H2,(H2,24,27)(H2,25,30)/b19-15+.
What are the key properties of 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137208707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).