[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate

C17H34N2O8S2 — CID 160547885

IUPAC[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](OS(C)(=O)=O)C1.CS(=O)(=O)O[C@@H]1CC[C@@H](N)C1
InChIInChI=1S/C11H21NO5S.C6H13NO3S/c1-11(2,3)16-10(13)12-8-5-6-9(7-8)17-18(4,14)15;1-11(8,9)10-6-3-2-5(7)4-6/h8-9H,5-7H2,1-4H3,(H,12,13);5-6H,2-4,7H2,1H3/t8-,9-;5-,6-/m11/s1
InChIKeyQXRCGSGPFTWUGC-ZOCLNYDVSA-N
MW458.60 g/mol
LogP1.25
Rot. Bonds5

About [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate

[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate (PubChem CID 160547885) has the molecular formula C17H34N2O8S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
PubChem CID160547885
Molecular FormulaC17H34N2O8S2
Molecular Weight458.60 g/mol
Exact Mass458.18
IUPAC Name[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](OS(C)(=O)=O)C1.CS(=O)(=O)O[C@@H]1CC[C@@H](N)C1
InChIInChI=1S/C11H21NO5S.C6H13NO3S/c1-11(2,3)16-10(13)12-8-5-6-9(7-8)17-18(4,14)15;1-11(8,9)10-6-3-2-5(7)4-6/h8-9H,5-7H2,1-4H3,(H,12,13);5-6H,2-4,7H2,1H3/t8-,9-;5-,6-/m11/s1
InChIKeyQXRCGSGPFTWUGC-ZOCLNYDVSA-N
XLogP1.25
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 158831950
[(1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
CID 141204267
tert-butyl N-(3-aminocyclopentyl)oxycarbamate
CID 105469849
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate?
The IUPAC name of [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate (CID 160547885) is [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate.
What is the SMILES notation for [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate?
The canonical SMILES for [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](OS(C)(=O)=O)C1.CS(=O)(=O)O[C@@H]1CC[C@@H](N)C1.
What is the InChIKey of [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate?
The InChIKey is QXRCGSGPFTWUGC-ZOCLNYDVSA-N. The full InChI is InChI=1S/C11H21NO5S.C6H13NO3S/c1-11(2,3)16-10(13)12-8-5-6-9(7-8)17-18(4,14)15;1-11(8,9)10-6-3-2-5(7)4-6/h8-9H,5-7H2,1-4H3,(H,12,13);5-6H,2-4,7H2,1H3/t8-,9-;5-,6-/m11/s1.
What are the key properties of [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate?
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate has a molecular weight of 458.60 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate is sourced from PubChem (CID 160547885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).