trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate

C16H22N2O4 — CID 139367412

IUPACtrans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H22N2O4/c1-5-21-14(19)12-8-11(12)10-6-7-13(17-9-10)18-15(20)22-16(2,3)4/h6-7,9,11-12H,5,8H2,1-4H3,(H,17,18,20)/t11-,12+/m1/s1
InChIKeyYCQZOQWMADSSCG-NEPJUHHUSA-N
MW306.36 g/mol
LogP3.10
Rot. Bonds4

About trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 139367412) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID139367412
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametrans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H22N2O4/c1-5-21-14(19)12-8-11(12)10-6-7-13(17-9-10)18-15(20)22-16(2,3)4/h6-7,9,11-12H,5,8H2,1-4H3,(H,17,18,20)/t11-,12+/m1/s1
InChIKeyYCQZOQWMADSSCG-NEPJUHHUSA-N
XLogP3.10
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate (CID 139367412) is trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is YCQZOQWMADSSCG-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-21-14(19)12-8-11(12)10-6-7-13(17-9-10)18-15(20)22-16(2,3)4/h6-7,9,11-12H,5,8H2,1-4H3,(H,17,18,20)/t11-,12+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 3.10, 4 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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139367412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).