2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate

C13H25NO5S — CID 18453433

IUPAC2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](CCOS(C)(=O)=O)C1
InChIInChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-11-6-5-10(9-11)7-8-18-20(4,16)17/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyMVLLYEHMLFSZDH-GHMZBOCLSA-N
MW307.41 g/mol
LogP2.05
Rot. Bonds5

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

2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate (PubChem CID 18453433) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
PubChem CID18453433
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](CCOS(C)(=O)=O)C1
InChIInChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-11-6-5-10(9-11)7-8-18-20(4,16)17/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyMVLLYEHMLFSZDH-GHMZBOCLSA-N
XLogP2.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl acetate
CID 175325980
tert-butyl N-[3-[2-(dimethylamino)ethyl]cyclopentyl]carbamate
CID 163374886
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
CID 86717515
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[3-(2-oxobutyl)cyclopentyl]carbamate
CID 165465288
tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
CID 160547885
tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate
CID 11661983
tert-butyl N-[3-[(4-ethylcyclohexyl)amino]cyclopentyl]carbamate
CID 103719843
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate?
The IUPAC name of 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate (CID 18453433) is 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate?
The canonical SMILES for 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CCOS(C)(=O)=O)C1.
What is the InChIKey of 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate?
The InChIKey is MVLLYEHMLFSZDH-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-11-6-5-10(9-11)7-8-18-20(4,16)17/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate?
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate has a molecular weight of 307.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate is sourced from PubChem (CID 18453433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).