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

C19H28N2O7S — CID 153431098

IUPAC[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate
SMILESCS(=O)(=O)c1cccc(OC[C@H](O)COC(=O)NC2COC3(CCNCC3)C2)c1
InChIInChI=1S/C19H28N2O7S/c1-29(24,25)17-4-2-3-16(9-17)26-12-15(22)13-27-18(23)21-14-10-19(28-11-14)5-7-20-8-6-19/h2-4,9,14-15,20,22H,5-8,10-13H2,1H3,(H,21,23)/t14?,15-/m0/s1
InChIKeyIRMHDNBLQKTZMA-LOACHALJSA-N
MW428.51 g/mol
LogP0.47
Rot. Bonds7

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

[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate (PubChem CID 153431098) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate
PubChem CID153431098
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate
SMILESCS(=O)(=O)c1cccc(OC[C@H](O)COC(=O)NC2COC3(CCNCC3)C2)c1
InChIInChI=1S/C19H28N2O7S/c1-29(24,25)17-4-2-3-16(9-17)26-12-15(22)13-27-18(23)21-14-10-19(28-11-14)5-7-20-8-6-19/h2-4,9,14-15,20,22H,5-8,10-13H2,1H3,(H,21,23)/t14?,15-/m0/s1
InChIKeyIRMHDNBLQKTZMA-LOACHALJSA-N
XLogP0.47
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 153303668
tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 175846619
[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-[[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139486280
[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl] N-[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 138681579
[(2S)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 153303650
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
[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)-3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl] N-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 153303651
(2S)-1-[[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139486023
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate?
The IUPAC name of [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate (CID 153431098) is [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate?
The canonical SMILES for [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate is CS(=O)(=O)c1cccc(OC[C@H](O)COC(=O)NC2COC3(CCNCC3)C2)c1.
What is the InChIKey of [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate?
The InChIKey is IRMHDNBLQKTZMA-LOACHALJSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-29(24,25)17-4-2-3-16(9-17)26-12-15(22)13-27-18(23)21-14-10-19(28-11-14)5-7-20-8-6-19/h2-4,9,14-15,20,22H,5-8,10-13H2,1H3,(H,21,23)/t14?,15-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate?
[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate has a molecular weight of 428.51 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate is sourced from PubChem (CID 153431098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).