butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate

C18H25BrN2O3 — CID 175940769

IUPACbutyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate
SMILESCC=Cc1ccc(O[C@@H]2CC[C@H](NC(=O)OCCCC)C2)c(Br)n1
InChIInChI=1S/C18H25BrN2O3/c1-3-5-11-23-18(22)21-14-7-9-15(12-14)24-16-10-8-13(6-4-2)20-17(16)19/h4,6,8,10,14-15H,3,5,7,9,11-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyJDSDJZSREJYAQZ-LSDHHAIUSA-N
MW397.31 g/mol
LogP4.70
Rot. Bonds7

About butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate

butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate (PubChem CID 175940769) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate
PubChem CID175940769
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Namebutyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate
SMILESCC=Cc1ccc(O[C@@H]2CC[C@H](NC(=O)OCCCC)C2)c(Br)n1
InChIInChI=1S/C18H25BrN2O3/c1-3-5-11-23-18(22)21-14-7-9-15(12-14)24-16-10-8-13(6-4-2)20-17(16)19/h4,6,8,10,14-15H,3,5,7,9,11-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyJDSDJZSREJYAQZ-LSDHHAIUSA-N
XLogP4.70
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

butyl N-(4-formylcyclohexyl)carbamate
CID 87266632
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053
3-[(1R,3R)-3-(butoxycarbonylamino)cyclopentyl]propyl-ethoxy-oxophosphanium
CID 154439858
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
ethyl N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]carbamate
CID 90634770
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
butyl N-(2-hydroxy-1,3-dioxan-5-yl)carbamate
CID 144589052
butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
CID 7614508
butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate
CID 118484486
butyl N-(4-hydroxy-2-pyridin-2-ylcyclohexyl)carbamate
CID 139650215

Frequently Asked Questions

What is the IUPAC name of butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate?
The IUPAC name of butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate (CID 175940769) is butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate.
What is the SMILES notation for butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate?
The canonical SMILES for butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate is CC=Cc1ccc(O[C@@H]2CC[C@H](NC(=O)OCCCC)C2)c(Br)n1.
What is the InChIKey of butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate?
The InChIKey is JDSDJZSREJYAQZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-3-5-11-23-18(22)21-14-7-9-15(12-14)24-16-10-8-13(6-4-2)20-17(16)19/h4,6,8,10,14-15H,3,5,7,9,11-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate?
butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate has a molecular weight of 397.31 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate is sourced from PubChem (CID 175940769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).