1-(phenylmethoxycarbonylamino)butyl methanesulfonate

C13H19NO5S — CID 89158440

IUPAC1-(phenylmethoxycarbonylamino)butyl methanesulfonate
SMILESCCCC(NC(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C13H19NO5S/c1-3-7-12(19-20(2,16)17)14-13(15)18-10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3,(H,14,15)
InChIKeyPDRBAWXVLALTOR-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.02
Rot. Bonds7

About 1-(phenylmethoxycarbonylamino)butyl methanesulfonate

1-(phenylmethoxycarbonylamino)butyl methanesulfonate (PubChem CID 89158440) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-(phenylmethoxycarbonylamino)butyl methanesulfonate.

Molecular Properties

Compound Name1-(phenylmethoxycarbonylamino)butyl methanesulfonate
PubChem CID89158440
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name1-(phenylmethoxycarbonylamino)butyl methanesulfonate
SMILESCCCC(NC(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C13H19NO5S/c1-3-7-12(19-20(2,16)17)14-13(15)18-10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3,(H,14,15)
InChIKeyPDRBAWXVLALTOR-UHFFFAOYSA-N
XLogP2.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
benzyl N-(1-aminobutyl)carbamate
CID 3840640
dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate
CID 86606020
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87244341
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854753

Frequently Asked Questions

What is the IUPAC name of 1-(phenylmethoxycarbonylamino)butyl methanesulfonate?
The IUPAC name of 1-(phenylmethoxycarbonylamino)butyl methanesulfonate (CID 89158440) is 1-(phenylmethoxycarbonylamino)butyl methanesulfonate.
What is the SMILES notation for 1-(phenylmethoxycarbonylamino)butyl methanesulfonate?
The canonical SMILES for 1-(phenylmethoxycarbonylamino)butyl methanesulfonate is CCCC(NC(=O)OCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of 1-(phenylmethoxycarbonylamino)butyl methanesulfonate?
The InChIKey is PDRBAWXVLALTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-7-12(19-20(2,16)17)14-13(15)18-10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3,(H,14,15).
What are the key properties of 1-(phenylmethoxycarbonylamino)butyl methanesulfonate?
1-(phenylmethoxycarbonylamino)butyl methanesulfonate has a molecular weight of 301.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylmethoxycarbonylamino)butyl methanesulfonate is sourced from PubChem (CID 89158440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).