3-(phenylmethoxycarbonylamino)propyl methanesulfonate

C12H17NO5S — CID 10493515

IUPAC3-(phenylmethoxycarbonylamino)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO5S/c1-19(15,16)18-9-5-8-13-12(14)17-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,13,14)
InChIKeyXNHRLUZTULMAMR-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.28
Rot. Bonds7

About 3-(phenylmethoxycarbonylamino)propyl methanesulfonate

3-(phenylmethoxycarbonylamino)propyl methanesulfonate (PubChem CID 10493515) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)propyl methanesulfonate.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)propyl methanesulfonate
PubChem CID10493515
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-(phenylmethoxycarbonylamino)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO5S/c1-19(15,16)18-9-5-8-13-12(14)17-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,13,14)
InChIKeyXNHRLUZTULMAMR-UHFFFAOYSA-N
XLogP1.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)propyl methanesulfonate?
The IUPAC name of 3-(phenylmethoxycarbonylamino)propyl methanesulfonate (CID 10493515) is 3-(phenylmethoxycarbonylamino)propyl methanesulfonate.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)propyl methanesulfonate?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)propyl methanesulfonate is CS(=O)(=O)OCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)propyl methanesulfonate?
The InChIKey is XNHRLUZTULMAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-19(15,16)18-9-5-8-13-12(14)17-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,13,14).
What are the key properties of 3-(phenylmethoxycarbonylamino)propyl methanesulfonate?
3-(phenylmethoxycarbonylamino)propyl methanesulfonate has a molecular weight of 287.34 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)propyl methanesulfonate is sourced from PubChem (CID 10493515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).