trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C13H22INO4 — CID 101222822

IUPACtrans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@@H](I)C1
InChIInChI=1S/C13H22INO4/c1-5-18-10(16)13(7-6-9(14)8-13)15-11(17)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,17)/t9-,13+/m1/s1
InChIKeyRQXYGGHHVDGFTF-RNCFNFMXSA-N
MW383.23 g/mol
LogP2.80
Rot. Bonds3

About trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 101222822) has the molecular formula C13H22INO4 and a molecular weight of 383.23 g/mol. Its IUPAC name is trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID101222822
Molecular FormulaC13H22INO4
Molecular Weight383.23 g/mol
Exact Mass383.06
IUPAC Nametrans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@@H](I)C1
InChIInChI=1S/C13H22INO4/c1-5-18-10(16)13(7-6-9(14)8-13)15-11(17)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,17)/t9-,13+/m1/s1
InChIKeyRQXYGGHHVDGFTF-RNCFNFMXSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936530
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid
CID 58404377
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 134303828
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 10912075
diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate
CID 22369528
ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 101222822) is trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@@H](I)C1.
What is the InChIKey of trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is RQXYGGHHVDGFTF-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H22INO4/c1-5-18-10(16)13(7-6-9(14)8-13)15-11(17)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,17)/t9-,13+/m1/s1.
What are the key properties of trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 383.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 101222822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).