ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate

C19H28FN3O2 — CID 178129314

IUPACethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ccc(N)c(NC3CCCC3)c2)CC1
InChIInChI=1S/C19H28FN3O2/c1-2-25-18(24)19(20)9-11-23(12-10-19)15-7-8-16(21)17(13-15)22-14-5-3-4-6-14/h7-8,13-14,22H,2-6,9-12,21H2,1H3
InChIKeyXCLNXAQUYLQGAS-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.49
Rot. Bonds5

About ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate

ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate (PubChem CID 178129314) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate
PubChem CID178129314
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Nameethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ccc(N)c(NC3CCCC3)c2)CC1
InChIInChI=1S/C19H28FN3O2/c1-2-25-18(24)19(20)9-11-23(12-10-19)15-7-8-16(21)17(13-15)22-14-5-3-4-6-14/h7-8,13-14,22H,2-6,9-12,21H2,1H3
InChIKeyXCLNXAQUYLQGAS-UHFFFAOYSA-N
XLogP3.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate (CID 178129314) is ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(c2ccc(N)c(NC3CCCC3)c2)CC1.
What is the InChIKey of ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate?
The InChIKey is XCLNXAQUYLQGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-2-25-18(24)19(20)9-11-23(12-10-19)15-7-8-16(21)17(13-15)22-14-5-3-4-6-14/h7-8,13-14,22H,2-6,9-12,21H2,1H3.
What are the key properties of ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate?
ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 178129314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).