2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate

C20H29FN6O3 — CID 137208696

IUPAC2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](N)C1
InChIInChI=1S/C20H29FN6O3/c1-12(2)11-30-20(29)27-8-7-17(16(22)10-27)25-9-15(19(24)28)18(23)26-14-5-3-13(21)4-6-14/h3-6,9,12,16-17,25H,7-8,10-11,22H2,1-2H3,(H2,23,26)(H2,24,28)/b15-9+/t16-,17-/m1/s1
InChIKeyOGXOADKTSISMFS-DKXBRRKKSA-N
MW420.49 g/mol
LogP0.97
Rot. Bonds7

About 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate

2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 137208696) has the molecular formula C20H29FN6O3 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID137208696
Molecular FormulaC20H29FN6O3
Molecular Weight420.49 g/mol
Exact Mass420.23
IUPAC Name2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](N)C1
InChIInChI=1S/C20H29FN6O3/c1-12(2)11-30-20(29)27-8-7-17(16(22)10-27)25-9-15(19(24)28)18(23)26-14-5-3-13(21)4-6-14/h3-6,9,12,16-17,25H,7-8,10-11,22H2,1-2H3,(H2,23,26)(H2,24,28)/b15-9+/t16-,17-/m1/s1
InChIKeyOGXOADKTSISMFS-DKXBRRKKSA-N
XLogP0.97
TPSA149.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 50.97
H-Bond Donors ≤ 54
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

N-[2-(dimethylamino)ethyl]-9-[1-(4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709714
N-[2-(dimethylamino)ethyl]-9-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709715
N-[2-(dimethylamino)ethyl]-9-[1-(2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709716
2-Methoxyethyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-methylpiperidine-1-carboxylate
CID 123164737
2-Cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
CID 123266006
2,2-Difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123365815
2,2,2-Trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123542285
2-Methoxyethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 124023761
(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 129199286
(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176667
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide
CID 137176808
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
CID 137208693

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (CID 137208696) is 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate is CC(C)COC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](N)C1.
What is the InChIKey of 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is OGXOADKTSISMFS-DKXBRRKKSA-N. The full InChI is InChI=1S/C20H29FN6O3/c1-12(2)11-30-20(29)27-8-7-17(16(22)10-27)25-9-15(19(24)28)18(23)26-14-5-3-13(21)4-6-14/h3-6,9,12,16-17,25H,7-8,10-11,22H2,1-2H3,(H2,23,26)(H2,24,28)/b15-9+/t16-,17-/m1/s1.
What are the key properties of 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137208696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).