cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate

C15H23NO5 — CID 144572286

IUPACcyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
SMILESCOC[C@H](NC(=O)OC(C)C)C(=O)OCC1=CCCC=C1
InChIInChI=1S/C15H23NO5/c1-11(2)21-15(18)16-13(10-19-3)14(17)20-9-12-7-5-4-6-8-12/h5,7-8,11,13H,4,6,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyYLVOMGXJJCDSMV-ZDUSSCGKSA-N
MW297.35 g/mol
LogP1.96
Rot. Bonds7

About cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate

cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate (PubChem CID 144572286) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
PubChem CID144572286
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
SMILESCOC[C@H](NC(=O)OC(C)C)C(=O)OCC1=CCCC=C1
InChIInChI=1S/C15H23NO5/c1-11(2)21-15(18)16-13(10-19-3)14(17)20-9-12-7-5-4-6-8-12/h5,7-8,11,13H,4,6,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyYLVOMGXJJCDSMV-ZDUSSCGKSA-N
XLogP1.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate (CID 144572286) is cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate is COC[C@H](NC(=O)OC(C)C)C(=O)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate?
The InChIKey is YLVOMGXJJCDSMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO5/c1-11(2)21-15(18)16-13(10-19-3)14(17)20-9-12-7-5-4-6-8-12/h5,7-8,11,13H,4,6,9-10H2,1-3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate?
cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate has a molecular weight of 297.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate is sourced from PubChem (CID 144572286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).