3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid

C15H19NO4 — CID 129379154

IUPAC3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)[C@H]2CCCOC2)c1
InChIInChI=1S/C15H19NO4/c17-14(13-5-2-8-20-10-13)16-7-6-11-3-1-4-12(9-11)15(18)19/h1,3-4,9,13H,2,5-8,10H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyJKCWZURDJZRPPU-ZDUSSCGKSA-N
MW277.32 g/mol
LogP1.47
Rot. Bonds5

About 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid

3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129379154) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID129379154
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)[C@H]2CCCOC2)c1
InChIInChI=1S/C15H19NO4/c17-14(13-5-2-8-20-10-13)16-7-6-11-3-1-4-12(9-11)15(18)19/h1,3-4,9,13H,2,5-8,10H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyJKCWZURDJZRPPU-ZDUSSCGKSA-N
XLogP1.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid
CID 63793356
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
3-[2-[[(2S,4S)-2-methyloxane-4-carbonyl]amino]ethyl]benzoic acid
CID 129468722
3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
CID 124556787
3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692
3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 136556483
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 63011176

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid (CID 129379154) is 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)[C@H]2CCCOC2)c1.
What is the InChIKey of 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JKCWZURDJZRPPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(13-5-2-8-20-10-13)16-7-6-11-3-1-4-12(9-11)15(18)19/h1,3-4,9,13H,2,5-8,10H2,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid?
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129379154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).