(3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate

C23H32FN5O4 — CID 137208724

IUPAC(3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCC2(C)COC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C23H32FN5O4/c1-3-15-11-29(22(31)33-14-23(2)12-32-13-23)9-8-19(15)27-10-18(21(26)30)20(25)28-17-6-4-16(24)5-7-17/h4-7,10,15,19,27H,3,8-9,11-14H2,1-2H3,(H2,25,28)(H2,26,30)/b18-10+/t15-,19-/m1/s1
InChIKeySMNMXCGERZGFBM-MMTGQSPISA-N
MW461.54 g/mol
LogP2.05
Rot. Bonds8

About (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate

(3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate (PubChem CID 137208724) has the molecular formula C23H32FN5O4 and a molecular weight of 461.54 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate
PubChem CID137208724
Molecular FormulaC23H32FN5O4
Molecular Weight461.54 g/mol
Exact Mass461.24
IUPAC Name(3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCC2(C)COC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C23H32FN5O4/c1-3-15-11-29(22(31)33-14-23(2)12-32-13-23)9-8-19(15)27-10-18(21(26)30)20(25)28-17-6-4-16(24)5-7-17/h4-7,10,15,19,27H,3,8-9,11-14H2,1-2H3,(H2,25,28)(H2,26,30)/b18-10+/t15-,19-/m1/s1
InChIKeySMNMXCGERZGFBM-MMTGQSPISA-N
XLogP2.05
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate?
The IUPAC name of (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate (CID 137208724) is (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate is CC[C@@H]1CN(C(=O)OCC2(C)COC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate?
The InChIKey is SMNMXCGERZGFBM-MMTGQSPISA-N. The full InChI is InChI=1S/C23H32FN5O4/c1-3-15-11-29(22(31)33-14-23(2)12-32-13-23)9-8-19(15)27-10-18(21(26)30)20(25)28-17-6-4-16(24)5-7-17/h4-7,10,15,19,27H,3,8-9,11-14H2,1-2H3,(H2,25,28)(H2,26,30)/b18-10+/t15-,19-/m1/s1.
What are the key properties of (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate?
(3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 137208724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).