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

C25H29FN6O3 — CID 137208714

IUPAC2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
SMILESC=N[C@@H]1CN(C(=O)OCCc2ccccc2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C25H29FN6O3/c1-29-22-16-32(25(34)35-14-12-17-5-3-2-4-6-17)13-11-21(22)30-15-20(24(28)33)23(27)31-19-9-7-18(26)8-10-19/h2-10,15,21-22,30H,1,11-14,16H2,(H2,27,31)(H2,28,33)/b20-15+/t21-,22-/m1/s1
InChIKeyKFXSKCCAMBIXAJ-ILWHFTEDSA-N
MW480.54 g/mol
LogP2.30
Rot. Bonds9

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

2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate (PubChem CID 137208714) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
PubChem CID137208714
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
SMILESC=N[C@@H]1CN(C(=O)OCCc2ccccc2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C25H29FN6O3/c1-29-22-16-32(25(34)35-14-12-17-5-3-2-4-6-17)13-11-21(22)30-15-20(24(28)33)23(27)31-19-9-7-18(26)8-10-19/h2-10,15,21-22,30H,1,11-14,16H2,(H2,27,31)(H2,28,33)/b20-15+/t21-,22-/m1/s1
InChIKeyKFXSKCCAMBIXAJ-ILWHFTEDSA-N
XLogP2.30
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.30
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 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate?
The IUPAC name of 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate (CID 137208714) is 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate.
What is the SMILES notation for 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate?
The canonical SMILES for 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate is C=N[C@@H]1CN(C(=O)OCCc2ccccc2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate?
The InChIKey is KFXSKCCAMBIXAJ-ILWHFTEDSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-29-22-16-32(25(34)35-14-12-17-5-3-2-4-6-17)13-11-21(22)30-15-20(24(28)33)23(27)31-19-9-7-18(26)8-10-19/h2-10,15,21-22,30H,1,11-14,16H2,(H2,27,31)(H2,28,33)/b20-15+/t21-,22-/m1/s1.
What are the key properties of 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate?
2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate is sourced from PubChem (CID 137208714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).