[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate

C16H23NO4S — CID 153422676

IUPAC[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]2CN2CCOCC2)cc1
InChIInChI=1S/C16H23NO4S/c1-13-2-4-16(5-3-13)22(18,19)21-12-15-10-14(15)11-17-6-8-20-9-7-17/h2-5,14-15H,6-12H2,1H3/t14-,15-/m1/s1
InChIKeyQSFQGVSCMVAWAV-HUUCEWRRSA-N
MW325.43 g/mol
LogP1.67
Rot. Bonds6

About [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate

[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate (PubChem CID 153422676) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
PubChem CID153422676
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]2CN2CCOCC2)cc1
InChIInChI=1S/C16H23NO4S/c1-13-2-4-16(5-3-13)22(18,19)21-12-15-10-14(15)11-17-6-8-20-9-7-17/h2-5,14-15H,6-12H2,1H3/t14-,15-/m1/s1
InChIKeyQSFQGVSCMVAWAV-HUUCEWRRSA-N
XLogP1.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
ethane;4-[[2-(4-methylphenyl)cyclopropyl]methyl]-1,4-oxazepane
CID 142479284
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate (CID 153422676) is [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]2CN2CCOCC2)cc1.
What is the InChIKey of [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate?
The InChIKey is QSFQGVSCMVAWAV-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-2-4-16(5-3-13)22(18,19)21-12-15-10-14(15)11-17-6-8-20-9-7-17/h2-5,14-15H,6-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate?
[(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate has a molecular weight of 325.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(morpholin-4-ylmethyl)cyclopropyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 153422676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).