tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate

C16H20BrClFNO3 — CID 170071286

IUPACtert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2cc(Cl)cc(F)c2Br)C1
InChIInChI=1S/C16H20BrClFNO3/c1-16(2,3)23-15(21)20-10-4-5-11(8-10)22-13-7-9(18)6-12(19)14(13)17/h6-7,10-11H,4-5,8H2,1-3H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyJMDSNKCSFQVCDE-GHMZBOCLSA-N
MW408.70 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate

tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate (PubChem CID 170071286) has the molecular formula C16H20BrClFNO3 and a molecular weight of 408.70 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
PubChem CID170071286
Molecular FormulaC16H20BrClFNO3
Molecular Weight408.70 g/mol
Exact Mass407.03
IUPAC Nametert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2cc(Cl)cc(F)c2Br)C1
InChIInChI=1S/C16H20BrClFNO3/c1-16(2,3)23-15(21)20-10-4-5-11(8-10)22-13-7-9(18)6-12(19)14(13)17/h6-7,10-11H,4-5,8H2,1-3H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyJMDSNKCSFQVCDE-GHMZBOCLSA-N
XLogP5.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
CID 90273062
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tert-butyl N-[3-(5-chloro-2-methoxyanilino)cyclopentyl]carbamate
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tert-butyl N-[(1S,3R)-3-[(2-bromo-6-propyl-3-pyridinyl)oxy]cyclopentyl]carbamate
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tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
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[(1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
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tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate
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tert-butyl N-[(1S,3R)-3-[(3-acetyl-2-methoxy-4-pyridinyl)oxy]cyclopentyl]carbamate
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tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate
CID 171109323
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
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tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate (CID 170071286) is tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2cc(Cl)cc(F)c2Br)C1.
What is the InChIKey of tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate?
The InChIKey is JMDSNKCSFQVCDE-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H20BrClFNO3/c1-16(2,3)23-15(21)20-10-4-5-11(8-10)22-13-7-9(18)6-12(19)14(13)17/h6-7,10-11H,4-5,8H2,1-3H3,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate?
tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate has a molecular weight of 408.70 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate is sourced from PubChem (CID 170071286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).