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

C22H31FN6O3 — CID 137208752

IUPAC2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
SMILESNC[C@@H]1CN(C(=O)OCCC2CC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C22H31FN6O3/c23-16-3-5-17(6-4-16)28-20(25)18(21(26)30)12-27-19-7-9-29(13-15(19)11-24)22(31)32-10-8-14-1-2-14/h3-6,12,14-15,19,27H,1-2,7-11,13,24H2,(H2,25,28)(H2,26,30)/b18-12+/t15-,19-/m1/s1
InChIKeySYNLPMNOABDURS-OWTRVTINSA-N
MW446.53 g/mol
LogP1.36
Rot. Bonds9

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

2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate (PubChem CID 137208752) has the molecular formula C22H31FN6O3 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
PubChem CID137208752
Molecular FormulaC22H31FN6O3
Molecular Weight446.53 g/mol
Exact Mass446.24
IUPAC Name2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
SMILESNC[C@@H]1CN(C(=O)OCCC2CC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C22H31FN6O3/c23-16-3-5-17(6-4-16)28-20(25)18(21(26)30)12-27-19-7-9-29(13-15(19)11-24)22(31)32-10-8-14-1-2-14/h3-6,12,14-15,19,27H,1-2,7-11,13,24H2,(H2,25,28)(H2,26,30)/b18-12+/t15-,19-/m1/s1
InChIKeySYNLPMNOABDURS-OWTRVTINSA-N
XLogP1.36
TPSA149.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate?
The IUPAC name of 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate (CID 137208752) is 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate is NC[C@@H]1CN(C(=O)OCCC2CC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate?
The InChIKey is SYNLPMNOABDURS-OWTRVTINSA-N. The full InChI is InChI=1S/C22H31FN6O3/c23-16-3-5-17(6-4-16)28-20(25)18(21(26)30)12-27-19-7-9-29(13-15(19)11-24)22(31)32-10-8-14-1-2-14/h3-6,12,14-15,19,27H,1-2,7-11,13,24H2,(H2,25,28)(H2,26,30)/b18-12+/t15-,19-/m1/s1.
What are the key properties of 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate?
2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 137208752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).