methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate

C14H23NO4 — CID 94823655

IUPACmethyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H]2CCCO2)CCCCCC1
InChIInChI=1S/C14H23NO4/c1-18-13(17)14(8-4-2-3-5-9-14)15-12(16)11-7-6-10-19-11/h11H,2-10H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyRUBFAJBGGITMPP-LLVKDONJSA-N
MW269.34 g/mol
LogP1.55
Rot. Bonds3

About methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate

methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate (PubChem CID 94823655) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate
PubChem CID94823655
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H]2CCCO2)CCCCCC1
InChIInChI=1S/C14H23NO4/c1-18-13(17)14(8-4-2-3-5-9-14)15-12(16)11-7-6-10-19-11/h11H,2-10H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyRUBFAJBGGITMPP-LLVKDONJSA-N
XLogP1.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate (CID 94823655) is methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)[C@H]2CCCO2)CCCCCC1.
What is the InChIKey of methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate?
The InChIKey is RUBFAJBGGITMPP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23NO4/c1-18-13(17)14(8-4-2-3-5-9-14)15-12(16)11-7-6-10-19-11/h11H,2-10H2,1H3,(H,15,16)/t11-/m1/s1.
What are the key properties of methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate?
methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2R)-oxolane-2-carbonyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 94823655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).