3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate

C10H21NO5S — CID 19754021

IUPAC3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
SMILESCN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO5S/c1-10(2,3)16-9(12)11(4)7-6-8-15-17(5,13)14/h6-8H2,1-5H3
InChIKeyZZKYUIXZEQLWAH-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.22
Rot. Bonds5

About 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate

3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate (PubChem CID 19754021) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
PubChem CID19754021
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
SMILESCN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO5S/c1-10(2,3)16-9(12)11(4)7-6-8-15-17(5,13)14/h6-8H2,1-5H3
InChIKeyZZKYUIXZEQLWAH-UHFFFAOYSA-N
XLogP1.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.22
H-Bond Donors ≤ 50
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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Related Compounds

Tert-butyl 3-(methanesulfonyloxy)azetidine-1-carboxylate
CID 10753243
1-(tert-Butoxycarbonyl)-4-(methanesulfonyloxy)piperidine
CID 4184869
Tert-butyl (3R)-3-(methanesulfonyloxy)pyrrolidine-1-carboxylate
CID 10934372
Tert-butyl 3-(methanesulfonyloxy)pyrrolidine-1-carboxylate
CID 4139999
(S)-1-Boc-3-methanesulfonyloxy-pyrrolidine
CID 11032777
Tert-butyl 3-((methanesulfonyloxy)methyl)azetidine-1-carboxylate
CID 21959416
3-((Tert-butoxycarbonyl)amino)propyl methanesulfonate
CID 11414109
2-[2-Fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate
CID 87645742
3-[(2-Methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate
CID 88888550
tert-Butyl 3-fluoro-3-(((methylsulfonyl)oxy)methyl)azetidine-1-carboxylate
CID 89861661
3-[(2-Fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 138648791
tert-butyl N-[2-(fluorosulfonyl)ethyl]-N-(3-methoxypropyl)carbamate
CID 165563088

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The IUPAC name of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate (CID 19754021) is 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate.
What is the SMILES notation for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The canonical SMILES for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate is CN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
The InChIKey is ZZKYUIXZEQLWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-10(2,3)16-9(12)11(4)7-6-8-15-17(5,13)14/h6-8H2,1-5H3.
What are the key properties of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate?
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate has a molecular weight of 267.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate is sourced from PubChem (CID 19754021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).