ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C16H29NO4 — CID 149038232

IUPACethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C[C@]1(C)CC
InChIInChI=1S/C16H29NO4/c1-7-16(6)10-11(9-12(16)13(18)20-8-2)17-14(19)21-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,17,19)/t11-,12-,16+/m1/s1
InChIKeyQHAYQIODGBKLMC-HSMVNMDESA-N
MW299.41 g/mol
LogP3.27
Rot. Bonds4

About ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 149038232) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID149038232
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C[C@]1(C)CC
InChIInChI=1S/C16H29NO4/c1-7-16(6)10-11(9-12(16)13(18)20-8-2)17-14(19)21-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,17,19)/t11-,12-,16+/m1/s1
InChIKeyQHAYQIODGBKLMC-HSMVNMDESA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 24808704
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyacetate
CID 138696066
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 161055882
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
CID 170581018
trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 70803881
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]butanoate
CID 153328584
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 149038232) is ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C[C@]1(C)CC.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is QHAYQIODGBKLMC-HSMVNMDESA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-16(6)10-11(9-12(16)13(18)20-8-2)17-14(19)21-15(3,4)5/h11-12H,7-10H2,1-6H3,(H,17,19)/t11-,12-,16+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 149038232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).