trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate

C12H16BrNO3 — CID 100615405

IUPACtrans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1NCc1ccc(Br)o1
InChIInChI=1S/C12H16BrNO3/c1-16-12(15)9-3-2-4-10(9)14-7-8-5-6-11(13)17-8/h5-6,9-10,14H,2-4,7H2,1H3/t9-,10-/m1/s1
InChIKeyDFXWYUQMONTODO-NXEZZACHSA-N
MW302.17 g/mol
LogP2.47
Rot. Bonds4

About trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate (PubChem CID 100615405) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate
PubChem CID100615405
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nametrans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1NCc1ccc(Br)o1
InChIInChI=1S/C12H16BrNO3/c1-16-12(15)9-3-2-4-10(9)14-7-8-5-6-11(13)17-8/h5-6,9-10,14H,2-4,7H2,1H3/t9-,10-/m1/s1
InChIKeyDFXWYUQMONTODO-NXEZZACHSA-N
XLogP2.47
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1S,2R)-2-[(5-methylfuran-2-yl)methylamino]cyclopentane-1-carboxylate
CID 129432511
2-[(5-methylfuran-2-yl)methylamino]cyclopentane-1-carboxamide
CID 115977131
2-[(1R,2S)-2-[(5-bromofuran-2-yl)methylamino]cyclopentyl]ethanol
CID 99834074
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate
CID 11645145
N-[(5-bromofuran-2-yl)methyl]-2-ethylcyclopropan-1-amine
CID 103527272
[5-[[(2-ethylcyclopentyl)amino]methyl]furan-2-yl]methanol
CID 115691360
N-[(5-bromofuran-2-yl)methyl]-1-cyclohexylmethanamine
CID 43215825
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate
CID 120904774
methyl 2-[(5-methylfuran-2-yl)methylsulfamoyl]cyclopentane-1-carboxylate
CID 103342929
cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate
CID 97307342

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate (CID 100615405) is trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1NCc1ccc(Br)o1.
What is the InChIKey of trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate?
The InChIKey is DFXWYUQMONTODO-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-16-12(15)9-3-2-4-10(9)14-7-8-5-6-11(13)17-8/h5-6,9-10,14H,2-4,7H2,1H3/t9-,10-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate?
trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 100615405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).