trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate

C13H17FIN3O2 — CID 89314996

IUPACtrans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H]1Nc1nc(CI)ncc1F
InChIInChI=1S/C13H17FIN3O2/c1-2-20-13(19)8-4-3-5-10(8)17-12-9(14)7-16-11(6-15)18-12/h7-8,10H,2-6H2,1H3,(H,16,17,18)/t8-,10-/m0/s1
InChIKeyKAIBOBSJCBDKGR-WPRPVWTQSA-N
MW393.20 g/mol
LogP2.69
Rot. Bonds5

About trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate

trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate (PubChem CID 89314996) has the molecular formula C13H17FIN3O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
PubChem CID89314996
Molecular FormulaC13H17FIN3O2
Molecular Weight393.20 g/mol
Exact Mass393.03
IUPAC Nametrans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H]1Nc1nc(CI)ncc1F
InChIInChI=1S/C13H17FIN3O2/c1-2-20-13(19)8-4-3-5-10(8)17-12-9(14)7-16-11(6-15)18-12/h7-8,10H,2-6H2,1H3,(H,16,17,18)/t8-,10-/m0/s1
InChIKeyKAIBOBSJCBDKGR-WPRPVWTQSA-N
XLogP2.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-ethyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 11529374
ethyl (2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 57602697
(1S,2R)-2-(2-chloro-5-fluoro-pyrimidin-4-ylamino)cyclopentanecarboxylic acid
CID 57602700
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 57602704
trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 58601038
ethyl (2R)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 71137712
trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 71137713
(1R,3S)-ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-carboxylate
CID 86667449
Methyl (+/-)-3-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3-cyclobutylpropanoate
CID 86714743
Racemic methyl 3-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3-(1-methylcyclobutyl)propanoate
CID 86714765
(+/-)-Ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-3-(1-methylcyclopentyl)propanoate
CID 86714769
Racemic ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-3-(1-(trifluoromethyl)cyclopentyl)propanoate
CID 86714787

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate (CID 89314996) is trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate is CCOC(=O)[C@H]1CCC[C@@H]1Nc1nc(CI)ncc1F.
What is the InChIKey of trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?
The InChIKey is KAIBOBSJCBDKGR-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H17FIN3O2/c1-2-20-13(19)8-4-3-5-10(8)17-12-9(14)7-16-11(6-15)18-12/h7-8,10H,2-6H2,1H3,(H,16,17,18)/t8-,10-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?
trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 393.20 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 89314996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).