tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate

C13H25N3O5S — CID 126819328

IUPACtert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate
SMILESCN(CC(O)CNC(=O)OC(C)(C)C)S(=O)(=O)CCCC#N
InChIInChI=1S/C13H25N3O5S/c1-13(2,3)21-12(18)15-9-11(17)10-16(4)22(19,20)8-6-5-7-14/h11,17H,5-6,8-10H2,1-4H3,(H,15,18)
InChIKeyKYCUDTFRWCKRBI-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.44
Rot. Bonds8

About tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate

tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate (PubChem CID 126819328) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate
PubChem CID126819328
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Nametert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate
SMILESCN(CC(O)CNC(=O)OC(C)(C)C)S(=O)(=O)CCCC#N
InChIInChI=1S/C13H25N3O5S/c1-13(2,3)21-12(18)15-9-11(17)10-16(4)22(19,20)8-6-5-7-14/h11,17H,5-6,8-10H2,1-4H3,(H,15,18)
InChIKeyKYCUDTFRWCKRBI-UHFFFAOYSA-N
XLogP0.44
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 45091902
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tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722
tert-butyl N-(2-hydroxy-4-iodobutyl)carbamate
CID 91667088
tert-butyl N-[(2S)-2-hydroxy-3-[methylsulfonyl(prop-2-enyl)amino]propyl]carbamate
CID 126693594
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl N-[3-[methyl(2-pyrrolidin-1-ylethyl)sulfamoyl]propyl]carbamate
CID 136573574
tert-butyl N-[(2S)-4-amino-2-hydroxy-4-oxobutyl]carbamate
CID 130640432
tert-butyl N-[3-(tert-butylamino)-2-hydroxypropyl]carbamate
CID 84705743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate (CID 126819328) is tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate is CN(CC(O)CNC(=O)OC(C)(C)C)S(=O)(=O)CCCC#N.
What is the InChIKey of tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate?
The InChIKey is KYCUDTFRWCKRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-13(2,3)21-12(18)15-9-11(17)10-16(4)22(19,20)8-6-5-7-14/h11,17H,5-6,8-10H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate?
tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate has a molecular weight of 335.43 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-cyanopropylsulfonyl(methyl)amino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 126819328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).