ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate

C21H28BrFN4O3 — CID 67605886

IUPACethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(CCCOc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C21H28BrFN4O3/c1-2-29-20(28)21(23)8-11-26(12-9-21)10-3-13-30-17-7-6-16-19(18(17)22)24-25-27(16)14-15-4-5-15/h6-7,15H,2-5,8-14H2,1H3
InChIKeyDHYPJSYSEKIBTM-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.74
Rot. Bonds9

About ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate

ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate (PubChem CID 67605886) has the molecular formula C21H28BrFN4O3 and a molecular weight of 483.38 g/mol. Its IUPAC name is ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate
PubChem CID67605886
Molecular FormulaC21H28BrFN4O3
Molecular Weight483.38 g/mol
Exact Mass482.13
IUPAC Nameethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(CCCOc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C21H28BrFN4O3/c1-2-29-20(28)21(23)8-11-26(12-9-21)10-3-13-30-17-7-6-16-19(18(17)22)24-25-27(16)14-15-4-5-15/h6-7,15H,2-5,8-14H2,1H3
InChIKeyDHYPJSYSEKIBTM-UHFFFAOYSA-N
XLogP3.74
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate (CID 67605886) is ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(CCCOc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate?
The InChIKey is DHYPJSYSEKIBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFN4O3/c1-2-29-20(28)21(23)8-11-26(12-9-21)10-3-13-30-17-7-6-16-19(18(17)22)24-25-27(16)14-15-4-5-15/h6-7,15H,2-5,8-14H2,1H3.
What are the key properties of ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate?
ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate has a molecular weight of 483.38 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 67605886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).