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

C18H27BrN2O3 — CID 166147913

IUPACtert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate
SMILESCCCc1ccc(O[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c(Br)n1
InChIInChI=1S/C18H27BrN2O3/c1-5-6-12-8-10-15(16(19)20-12)23-14-9-7-13(11-14)21-17(22)24-18(2,3)4/h8,10,13-14H,5-7,9,11H2,1-4H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyRZKWADLMSFXTAV-UONOGXRCSA-N
MW399.33 g/mol
LogP4.62
Rot. Bonds5

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

tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate (PubChem CID 166147913) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate
PubChem CID166147913
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Nametert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate
SMILESCCCc1ccc(O[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c(Br)n1
InChIInChI=1S/C18H27BrN2O3/c1-5-6-12-8-10-15(16(19)20-12)23-14-9-7-13(11-14)21-17(22)24-18(2,3)4/h8,10,13-14H,5-7,9,11H2,1-4H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyRZKWADLMSFXTAV-UONOGXRCSA-N
XLogP4.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[(1S,3R)-3-[(2-bromo-6-prop-1-enyl-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 175940769
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
tert-butyl N-[(1S,3R)-3-[(3-acetyl-2-methoxy-4-pyridinyl)oxy]cyclopentyl]carbamate
CID 170602428
tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
CID 170071286
[(1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
CID 141204267
tert-butyl N-[3-[(3-bromo-6-chloro-2-pyridinyl)oxy]cyclobutyl]carbamate
CID 58548593
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxypyridine-2-carboxylic acid
CID 175849779
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]cyclobutyl]carbamate
CID 153356613
tert-butyl N-[3-(ethylcarbamoyl)cyclopentyl]carbamate
CID 123825419
tert-butyl N-[3-(2,3-dihydro-1H-inden-2-ylamino)cyclopentyl]carbamate
CID 107849928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate (CID 166147913) is tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate is CCCc1ccc(O[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c(Br)n1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate?
The InChIKey is RZKWADLMSFXTAV-UONOGXRCSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-5-6-12-8-10-15(16(19)20-12)23-14-9-7-13(11-14)21-17(22)24-18(2,3)4/h8,10,13-14H,5-7,9,11H2,1-4H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate has a molecular weight of 399.33 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate is sourced from PubChem (CID 166147913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).