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

C13H21NO4 — CID 124527040

IUPACtrans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESC=C1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)OC)C1
InChIInChI=1S/C13H21NO4/c1-8-6-9(11(15)17-5)10(7-8)14-12(16)18-13(2,3)4/h9-10H,1,6-7H2,2-5H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyXMBXQXTXVMETJK-UWVGGRQHSA-N
MW255.31 g/mol
LogP2.02
Rot. Bonds2

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

trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 124527040) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID124527040
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametrans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESC=C1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)OC)C1
InChIInChI=1S/C13H21NO4/c1-8-6-9(11(15)17-5)10(7-8)14-12(16)18-13(2,3)4/h9-10H,1,6-7H2,2-5H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyXMBXQXTXVMETJK-UWVGGRQHSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
methyl 2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 565539
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 96884692
(1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;methyl (1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 157480163
methyl (8R)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 177292658
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
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
cis-methyl (1R,2S)-2-amino-4-methylidenecyclopentane-1-carboxylate;hydrochloride
CID 45262154

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 124527040) is trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is C=C1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)OC)C1.
What is the InChIKey of trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is XMBXQXTXVMETJK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-6-9(11(15)17-5)10(7-8)14-12(16)18-13(2,3)4/h9-10H,1,6-7H2,2-5H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 124527040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).