methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate

C13H23NO4S — CID 58784476

IUPACmethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(SC)CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4S/c1-12(2,3)18-11(16)14-9-6-7-13(8-9,19-5)10(15)17-4/h9H,6-8H2,1-5H3,(H,14,16)/t9-,13?/m1/s1
InChIKeyJVRQXEGSRMRTPC-CGCSKFHYSA-N
MW289.40 g/mol
LogP2.34
Rot. Bonds3

About methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate

methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate (PubChem CID 58784476) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate
PubChem CID58784476
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Namemethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(SC)CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4S/c1-12(2,3)18-11(16)14-9-6-7-13(8-9,19-5)10(15)17-4/h9H,6-8H2,1-5H3,(H,14,16)/t9-,13?/m1/s1
InChIKeyJVRQXEGSRMRTPC-CGCSKFHYSA-N
XLogP2.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
tert-butyl N-(3-methoxy-3-methylcyclohexyl)carbamate
CID 90063142
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 86722962
tert-butyl N-(2-aminospiro[3.5]nonan-7-yl)carbamate;hydrochloride
CID 155895653
tert-butyl N-spiro[3.3]heptan-2-ylcarbamate
CID 129317691
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
CID 134289716
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094
tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate?
The IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate (CID 58784476) is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate is COC(=O)C1(SC)CC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate?
The InChIKey is JVRQXEGSRMRTPC-CGCSKFHYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-12(2,3)18-11(16)14-9-6-7-13(8-9,19-5)10(15)17-4/h9H,6-8H2,1-5H3,(H,14,16)/t9-,13?/m1/s1.
What are the key properties of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate?
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-methylsulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 58784476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).