butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate

C17H20BrN3O2 — CID 172812395

IUPACbutyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
SMILESCCCCOC(=O)N[C@@H](C)c1ncccc1-c1ccc(Br)cn1
InChIInChI=1S/C17H20BrN3O2/c1-3-4-10-23-17(22)21-12(2)16-14(6-5-9-19-16)15-8-7-13(18)11-20-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeySIXXTMWMYJQMBX-LBPRGKRZSA-N
MW378.27 g/mol
LogP4.49
Rot. Bonds6

About butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate

butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate (PubChem CID 172812395) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
PubChem CID172812395
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Namebutyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
SMILESCCCCOC(=O)N[C@@H](C)c1ncccc1-c1ccc(Br)cn1
InChIInChI=1S/C17H20BrN3O2/c1-3-4-10-23-17(22)21-12(2)16-14(6-5-9-19-16)15-8-7-13(18)11-20-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeySIXXTMWMYJQMBX-LBPRGKRZSA-N
XLogP4.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
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butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate
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butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate?
The IUPAC name of butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate (CID 172812395) is butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate.
What is the SMILES notation for butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate?
The canonical SMILES for butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate is CCCCOC(=O)N[C@@H](C)c1ncccc1-c1ccc(Br)cn1.
What is the InChIKey of butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate?
The InChIKey is SIXXTMWMYJQMBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-3-4-10-23-17(22)21-12(2)16-14(6-5-9-19-16)15-8-7-13(18)11-20-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate?
butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate has a molecular weight of 378.27 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 172812395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).