tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid

C16H31NO5S — CID 87303013

IUPACtert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid
SMILESC[C@@H](OS(C)(=O)=O)[C@H](CC1CCCCC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H31NO5S/c1-12(22-23(5,20)21)14(11-13-9-7-6-8-10-13)17(15(18)19)16(2,3)4/h12-14H,6-11H2,1-5H3,(H,18,19)/t12-,14+/m1/s1
InChIKeyWWVPALFDCDSURU-OCCSQVGLSA-N
MW349.49 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid (PubChem CID 87303013) has the molecular formula C16H31NO5S and a molecular weight of 349.49 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid
PubChem CID87303013
Molecular FormulaC16H31NO5S
Molecular Weight349.49 g/mol
Exact Mass349.19
IUPAC Nametert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid
SMILESC[C@@H](OS(C)(=O)=O)[C@H](CC1CCCCC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H31NO5S/c1-12(22-23(5,20)21)14(11-13-9-7-6-8-10-13)17(15(18)19)16(2,3)4/h12-14H,6-11H2,1-5H3,(H,18,19)/t12-,14+/m1/s1
InChIKeyWWVPALFDCDSURU-OCCSQVGLSA-N
XLogP3.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]carbamic acid
CID 69298750
tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
CID 87182551
[(2S)-1-amino-3-cyclohexylpropan-2-yl]-(2-methylbutan-2-yl)carbamic acid
CID 174639349
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
tert-butyl-[(2R,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 67128396
(2R)-3-cyclohexyl-2-(propan-2-ylsulfonylamino)propanoic acid
CID 114264495
3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate
CID 164747691
N-tert-butyl-N-propan-2-ylcyclopentanecarboxamide
CID 70798634
[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate
CID 10786947
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
(3-cyclohexyl-2-methylsulfonylpropyl)cyclohexane
CID 158866728
[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 14590834

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid (CID 87303013) is tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid is C[C@@H](OS(C)(=O)=O)[C@H](CC1CCCCC1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid?
The InChIKey is WWVPALFDCDSURU-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H31NO5S/c1-12(22-23(5,20)21)14(11-13-9-7-6-8-10-13)17(15(18)19)16(2,3)4/h12-14H,6-11H2,1-5H3,(H,18,19)/t12-,14+/m1/s1.
What are the key properties of tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid has a molecular weight of 349.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid is sourced from PubChem (CID 87303013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).