tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate

C23H36N2O7S — CID 175846619

IUPACtert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CCNCC2)O[C@H]1CC(O)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C23H36N2O7S/c1-22(2,3)32-21(27)25-19-14-23(8-10-24-11-9-23)31-20(19)12-16(26)15-30-17-6-5-7-18(13-17)33(4,28)29/h5-7,13,16,19-20,24,26H,8-12,14-15H2,1-4H3,(H,25,27)/t16?,19?,20-/m0/s1
InChIKeyVWKWUWFDZWIZFL-GQOXECLESA-N
MW484.62 g/mol
LogP2.02
Rot. Bonds7

About tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate

tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate (PubChem CID 175846619) has the molecular formula C23H36N2O7S and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
PubChem CID175846619
Molecular FormulaC23H36N2O7S
Molecular Weight484.62 g/mol
Exact Mass484.22
IUPAC Nametert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CCNCC2)O[C@H]1CC(O)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C23H36N2O7S/c1-22(2,3)32-21(27)25-19-14-23(8-10-24-11-9-23)31-20(19)12-16(26)15-30-17-6-5-7-18(13-17)33(4,28)29/h5-7,13,16,19-20,24,26H,8-12,14-15H2,1-4H3,(H,25,27)/t16?,19?,20-/m0/s1
InChIKeyVWKWUWFDZWIZFL-GQOXECLESA-N
XLogP2.02
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate 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

[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate
CID 153431098
[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 153303668
3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139485607
3-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139486280
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
(2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol
CID 153279834
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[8-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 139485480
[3-[[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1H-indol-3-yl)methanone
CID 139486244
(2S)-1-[[8-(1-benzofuran-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485423
3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680889
(2S)-1-[[8-(3H-benzimidazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485596
1-(3-methylsulfonylphenoxy)-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate (CID 175846619) is tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC2(CCNCC2)O[C@H]1CC(O)COc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
The InChIKey is VWKWUWFDZWIZFL-GQOXECLESA-N. The full InChI is InChI=1S/C23H36N2O7S/c1-22(2,3)32-21(27)25-19-14-23(8-10-24-11-9-23)31-20(19)12-16(26)15-30-17-6-5-7-18(13-17)33(4,28)29/h5-7,13,16,19-20,24,26H,8-12,14-15H2,1-4H3,(H,25,27)/t16?,19?,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate?
tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate has a molecular weight of 484.62 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate is sourced from PubChem (CID 175846619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).