cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H22BrNO4 — CID 138108432

IUPACcyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(CBr)C(=O)OC1CCCC1
InChIInChI=1S/C13H22BrNO4/c1-13(2,3)19-12(17)15-10(8-14)11(16)18-9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,15,17)
InChIKeyLCFNCGRUWOIDIH-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.76
Rot. Bonds4

About cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 138108432) has the molecular formula C13H22BrNO4 and a molecular weight of 336.23 g/mol. Its IUPAC name is cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namecyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID138108432
Molecular FormulaC13H22BrNO4
Molecular Weight336.23 g/mol
Exact Mass335.07
IUPAC Namecyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(CBr)C(=O)OC1CCCC1
InChIInChI=1S/C13H22BrNO4/c1-13(2,3)19-12(17)15-10(8-14)11(16)18-9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,15,17)
InChIKeyLCFNCGRUWOIDIH-UHFFFAOYSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68700756
CID 89270420
CID 89270420
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903
cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
CID 159324937
tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 122538743
tert-butyl 4-[3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 122538742
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
cyclopropyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 91201222
oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170970345
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 138108432) is cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(CBr)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LCFNCGRUWOIDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO4/c1-13(2,3)19-12(17)15-10(8-14)11(16)18-9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,15,17).
What are the key properties of cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 336.23 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 138108432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).