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

C23H33FN6O3 — CID 137208735

IUPAC1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate
SMILESCC(OC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](N(C)C)C1)C1CC1
InChIInChI=1S/C23H33FN6O3/c1-14(15-4-5-15)33-23(32)30-11-10-19(20(13-30)29(2)3)27-12-18(22(26)31)21(25)28-17-8-6-16(24)7-9-17/h6-9,12,14-15,19-20,27H,4-5,10-11,13H2,1-3H3,(H2,25,28)(H2,26,31)/b18-12+/t14?,19-,20-/m1/s1
InChIKeyUYWBDVFZRHTXKV-CPHVUKCHSA-N
MW460.55 g/mol
LogP1.71
Rot. Bonds8

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

1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate (PubChem CID 137208735) has the molecular formula C23H33FN6O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate
PubChem CID137208735
Molecular FormulaC23H33FN6O3
Molecular Weight460.55 g/mol
Exact Mass460.26
IUPAC Name1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate
SMILESCC(OC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](N(C)C)C1)C1CC1
InChIInChI=1S/C23H33FN6O3/c1-14(15-4-5-15)33-23(32)30-11-10-19(20(13-30)29(2)3)27-12-18(22(26)31)21(25)28-17-8-6-16(24)7-9-17/h6-9,12,14-15,19-20,27H,4-5,10-11,13H2,1-3H3,(H2,25,28)(H2,26,31)/b18-12+/t14?,19-,20-/m1/s1
InChIKeyUYWBDVFZRHTXKV-CPHVUKCHSA-N
XLogP1.71
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 51.71
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 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate?
The IUPAC name of 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate (CID 137208735) is 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate.
What is the SMILES notation for 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate?
The canonical SMILES for 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate is CC(OC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](N(C)C)C1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate?
The InChIKey is UYWBDVFZRHTXKV-CPHVUKCHSA-N. The full InChI is InChI=1S/C23H33FN6O3/c1-14(15-4-5-15)33-23(32)30-11-10-19(20(13-30)29(2)3)27-12-18(22(26)31)21(25)28-17-8-6-16(24)7-9-17/h6-9,12,14-15,19-20,27H,4-5,10-11,13H2,1-3H3,(H2,25,28)(H2,26,31)/b18-12+/t14?,19-,20-/m1/s1.
What are the key properties of 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate?
1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(dimethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 137208735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).