[(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate

C15H29NO5S — CID 87402659

IUPAC[(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@]1(C)CCC(COS(C)(=O)=O)C1(C)C
InChIInChI=1S/C15H29NO5S/c1-13(2,3)21-12(17)16-15(6)9-8-11(14(15,4)5)10-20-22(7,18)19/h11H,8-10H2,1-7H3,(H,16,17)/t11?,15-/m1/s1
InChIKeyRRVQOVIWNDAFOV-JOPIAHFSSA-N
MW335.47 g/mol
LogP2.68
Rot. Bonds4

About [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate

[(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate (PubChem CID 87402659) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate
PubChem CID87402659
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Name[(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@]1(C)CCC(COS(C)(=O)=O)C1(C)C
InChIInChI=1S/C15H29NO5S/c1-13(2,3)21-12(17)16-15(6)9-8-11(14(15,4)5)10-20-22(7,18)19/h11H,8-10H2,1-7H3,(H,16,17)/t11?,15-/m1/s1
InChIKeyRRVQOVIWNDAFOV-JOPIAHFSSA-N
XLogP2.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate
CID 130315352
[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
CID 86661783
tert-butyl N-[(1R)-2-(aminomethyl)-1-ethylcyclobutyl]carbamate
CID 163598216
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid
CID 87578982
cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
CID 44517098
tert-butyl N-(1-tert-butyl-4-hydroxycyclohexyl)carbamate
CID 176669976
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
CID 118317015
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl]methyl methanesulfonate
CID 130435677
trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 155858395
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
CID 86717515

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate?
The IUPAC name of [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate (CID 87402659) is [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate.
What is the SMILES notation for [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate?
The canonical SMILES for [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate is CC(C)(C)OC(=O)N[C@]1(C)CCC(COS(C)(=O)=O)C1(C)C.
What is the InChIKey of [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate?
The InChIKey is RRVQOVIWNDAFOV-JOPIAHFSSA-N. The full InChI is InChI=1S/C15H29NO5S/c1-13(2,3)21-12(17)16-15(6)9-8-11(14(15,4)5)10-20-22(7,18)19/h11H,8-10H2,1-7H3,(H,16,17)/t11?,15-/m1/s1.
What are the key properties of [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate?
[(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate has a molecular weight of 335.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate is sourced from PubChem (CID 87402659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).