tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate

C23H37NO4 — CID 546147

IUPACtert-butyl 11-(phenylmethoxycarbonylamino)undecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO4/c1-23(2,3)28-21(25)17-13-8-6-4-5-7-9-14-18-24-22(26)27-19-20-15-11-10-12-16-20/h10-12,15-16H,4-9,13-14,17-19H2,1-3H3,(H,24,26)
InChIKeyKMQOTVIWDPFXNR-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.77
Rot. Bonds13

About tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate

tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate (PubChem CID 546147) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate.

Molecular Properties

Compound Nametert-butyl 11-(phenylmethoxycarbonylamino)undecanoate
PubChem CID546147
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Nametert-butyl 11-(phenylmethoxycarbonylamino)undecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO4/c1-23(2,3)28-21(25)17-13-8-6-4-5-7-9-14-18-24-22(26)27-19-20-15-11-10-12-16-20/h10-12,15-16H,4-9,13-14,17-19H2,1-3H3,(H,24,26)
InChIKeyKMQOTVIWDPFXNR-UHFFFAOYSA-N
XLogP5.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate?
The IUPAC name of tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate (CID 546147) is tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate.
What is the SMILES notation for tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate?
The canonical SMILES for tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate is CC(C)(C)OC(=O)CCCCCCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate?
The InChIKey is KMQOTVIWDPFXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-23(2,3)28-21(25)17-13-8-6-4-5-7-9-14-18-24-22(26)27-19-20-15-11-10-12-16-20/h10-12,15-16H,4-9,13-14,17-19H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate?
tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate has a molecular weight of 391.55 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(phenylmethoxycarbonylamino)undecanoate is sourced from PubChem (CID 546147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).