(3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide

C14H19BrFN3O — CID 97102262

IUPAC(3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](NCc2cc(F)ccc2Br)C1
InChIInChI=1S/C14H19BrFN3O/c1-2-17-14(20)19-6-5-12(9-19)18-8-10-7-11(16)3-4-13(10)15/h3-4,7,12,18H,2,5-6,8-9H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyLDBYYOJXKHOTPQ-LBPRGKRZSA-N
MW344.23 g/mol
LogP2.48
Rot. Bonds4

About (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide

(3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide (PubChem CID 97102262) has the molecular formula C14H19BrFN3O and a molecular weight of 344.23 g/mol. Its IUPAC name is (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide
PubChem CID97102262
Molecular FormulaC14H19BrFN3O
Molecular Weight344.23 g/mol
Exact Mass343.07
IUPAC Name(3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](NCc2cc(F)ccc2Br)C1
InChIInChI=1S/C14H19BrFN3O/c1-2-17-14(20)19-6-5-12(9-19)18-8-10-7-11(16)3-4-13(10)15/h3-4,7,12,18H,2,5-6,8-9H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeyLDBYYOJXKHOTPQ-LBPRGKRZSA-N
XLogP2.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide (CID 97102262) is (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide is CCNC(=O)N1CC[C@H](NCc2cc(F)ccc2Br)C1.
What is the InChIKey of (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide?
The InChIKey is LDBYYOJXKHOTPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrFN3O/c1-2-17-14(20)19-6-5-12(9-19)18-8-10-7-11(16)3-4-13(10)15/h3-4,7,12,18H,2,5-6,8-9H2,1H3,(H,17,20)/t12-/m0/s1.
What are the key properties of (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide?
(3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide has a molecular weight of 344.23 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 97102262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).