methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C13H21NO5 — CID 102054686

IUPACmethyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C=O)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-10-6-8(11(16)18-4)5-9(10)7-15/h7-10H,5-6H2,1-4H3,(H,14,17)/t8-,9+,10-/m1/s1
InChIKeyIPOUBUQBXPOBPW-KXUCPTDWSA-N
MW271.31 g/mol
LogP1.28
Rot. Bonds3

About methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 102054686) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID102054686
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C=O)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-10-6-8(11(16)18-4)5-9(10)7-15/h7-10H,5-6H2,1-4H3,(H,14,17)/t8-,9+,10-/m1/s1
InChIKeyIPOUBUQBXPOBPW-KXUCPTDWSA-N
XLogP1.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
tert-butyl N-(8-formylcyclooct-4-en-1-yl)carbamate
CID 130003410
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 102054686) is methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](C=O)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is IPOUBUQBXPOBPW-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-10-6-8(11(16)18-4)5-9(10)7-15/h7-10H,5-6H2,1-4H3,(H,14,17)/t8-,9+,10-/m1/s1.
What are the key properties of methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 102054686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).