tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate

C15H29NO5S — CID 106730790

IUPACtert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate
SMILESCCS(=O)(=O)CCC(CO)(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C15H29NO5S/c1-5-22(19,20)9-8-15(11-17,12-6-7-12)10-16-13(18)21-14(2,3)4/h12,17H,5-11H2,1-4H3,(H,16,18)
InChIKeyBWMKOVCWHWVYBF-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.72
Rot. Bonds8

About tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate

tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate (PubChem CID 106730790) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate
PubChem CID106730790
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate
SMILESCCS(=O)(=O)CCC(CO)(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C15H29NO5S/c1-5-22(19,20)9-8-15(11-17,12-6-7-12)10-16-13(18)21-14(2,3)4/h12,17H,5-11H2,1-4H3,(H,16,18)
InChIKeyBWMKOVCWHWVYBF-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-cyclopropyl-2-(hydroxymethyl)-4-(3-methylbutoxy)butyl]carbamate
CID 106506709
tert-butyl N-[2-cyclopropyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-hydroxypropyl]carbamate
CID 106506719
tert-butyl N-[2-cyclopropyl-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106506656
tert-butyl N-[2-cyclopropyl-2-(ethylamino)propyl]carbamate
CID 103790492
tert-butyl N-[2-cyclopropyl-2-(3,3-dimethylbutylamino)propyl]carbamate
CID 103790504
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[2-(azetidin-3-ylamino)-2-cyclopropylpropyl]carbamate
CID 107252054
tert-butyl N-[2-(butylamino)-2-cyclopropylpropyl]carbamate
CID 103761015
tert-butyl N-[2-(2-hydroxyethylsulfonyl)ethyl]carbamate
CID 15539257
tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate
CID 106730843
tert-butyl N-[2-cyclopropyl-2-(pentylamino)propyl]carbamate
CID 103790497
tert-butyl N-[2-(azetidin-3-ylamino)-2-methylpropyl]carbamate
CID 107249245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate (CID 106730790) is tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate is CCS(=O)(=O)CCC(CO)(CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate?
The InChIKey is BWMKOVCWHWVYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5S/c1-5-22(19,20)9-8-15(11-17,12-6-7-12)10-16-13(18)21-14(2,3)4/h12,17H,5-11H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate?
tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate has a molecular weight of 335.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate is sourced from PubChem (CID 106730790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).