cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate

C20H27NO4 — CID 97011530

IUPACcyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate
SMILESO=C(OC1CCCCCCC1)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C20H27NO4/c22-19(18-12-7-13-24-18)21-16-9-6-8-15(14-16)20(23)25-17-10-4-2-1-3-5-11-17/h6,8-9,14,17-18H,1-5,7,10-13H2,(H,21,22)/t18-/m0/s1
InChIKeyDZRFQXMFOVGXLA-SFHVURJKSA-N
MW345.44 g/mol
LogP4.07
Rot. Bonds4

About cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate

cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate (PubChem CID 97011530) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namecyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate
PubChem CID97011530
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namecyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate
SMILESO=C(OC1CCCCCCC1)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C20H27NO4/c22-19(18-12-7-13-24-18)21-16-9-6-8-15(14-16)20(23)25-17-10-4-2-1-3-5-11-17/h6,8-9,14,17-18H,1-5,7,10-13H2,(H,21,22)/t18-/m0/s1
InChIKeyDZRFQXMFOVGXLA-SFHVURJKSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-cyclopentyloxyphenyl)oxolane-2-carboxamide
CID 38405594
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
cyclopentyl 3-(carbamoylamino)benzoate
CID 47128803
(2R)-N-(3-methoxyphenyl)oxolane-2-carboxamide
CID 898392
[4-(4-fluorobenzoyl)phenyl] 3-(oxolane-2-carbonylamino)benzoate
CID 42943945
(2R)-N-[3-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide
CID 38324677
(2R)-N-[3-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 32979083
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46541035
N-(3-iodophenyl)oxolane-2-carboxamide
CID 42904469
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate?
The IUPAC name of cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate (CID 97011530) is cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate.
What is the SMILES notation for cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate?
The canonical SMILES for cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate is O=C(OC1CCCCCCC1)c1cccc(NC(=O)[C@@H]2CCCO2)c1.
What is the InChIKey of cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate?
The InChIKey is DZRFQXMFOVGXLA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27NO4/c22-19(18-12-7-13-24-18)21-16-9-6-8-15(14-16)20(23)25-17-10-4-2-1-3-5-11-17/h6,8-9,14,17-18H,1-5,7,10-13H2,(H,21,22)/t18-/m0/s1.
What are the key properties of cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate?
cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate has a molecular weight of 345.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 97011530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).