butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate

C9H17NO5S — CID 87318884

IUPACbutyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate
SMILESCCCCOC(=O)S(=O)(=O)O[C@H]1CCNC1
InChIInChI=1S/C9H17NO5S/c1-2-3-6-14-9(11)16(12,13)15-8-4-5-10-7-8/h8,10H,2-7H2,1H3/t8-/m0/s1
InChIKeyYLUACQHTNKFPRQ-QMMMGPOBSA-N
MW251.30 g/mol
LogP0.63
Rot. Bonds5

About butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate

butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate (PubChem CID 87318884) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate.

Molecular Properties

Compound Namebutyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate
PubChem CID87318884
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Namebutyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate
SMILESCCCCOC(=O)S(=O)(=O)O[C@H]1CCNC1
InChIInChI=1S/C9H17NO5S/c1-2-3-6-14-9(11)16(12,13)15-8-4-5-10-7-8/h8,10H,2-7H2,1H3/t8-/m0/s1
InChIKeyYLUACQHTNKFPRQ-QMMMGPOBSA-N
XLogP0.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate?
The IUPAC name of butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate (CID 87318884) is butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate.
What is the SMILES notation for butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate?
The canonical SMILES for butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate is CCCCOC(=O)S(=O)(=O)O[C@H]1CCNC1.
What is the InChIKey of butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate?
The InChIKey is YLUACQHTNKFPRQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-2-3-6-14-9(11)16(12,13)15-8-4-5-10-7-8/h8,10H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate?
butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate has a molecular weight of 251.30 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate is sourced from PubChem (CID 87318884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).