1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea

C17H31N3O4S — CID 127650721

IUPAC1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
SMILESCS(=O)(=O)N1CCC[C@@H]1CNC(=O)NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H31N3O4S/c1-25(22,23)20-10-5-6-15(20)13-18-16(21)19-14-7-11-24-17(12-14)8-3-2-4-9-17/h14-15H,2-13H2,1H3,(H2,18,19,21)/t14?,15-/m1/s1
InChIKeyRINRVWYFVGADNO-YSSOQSIOSA-N
MW373.52 g/mol
LogP1.59
Rot. Bonds4

About 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea

1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea (PubChem CID 127650721) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea.

Molecular Properties

Compound Name1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
PubChem CID127650721
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC Name1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
SMILESCS(=O)(=O)N1CCC[C@@H]1CNC(=O)NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H31N3O4S/c1-25(22,23)20-10-5-6-15(20)13-18-16(21)19-14-7-11-24-17(12-14)8-3-2-4-9-17/h14-15H,2-13H2,1H3,(H2,18,19,21)/t14?,15-/m1/s1
InChIKeyRINRVWYFVGADNO-YSSOQSIOSA-N
XLogP1.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
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1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea
CID 110749992
1-(2,3-dihydro-1H-inden-2-yl)-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]urea
CID 122142432
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
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(1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide
CID 164633998
N-[(1-methylpyrrolidin-2-yl)methyl]-6-oxaspiro[4.5]decan-9-amine
CID 106025437
1-methylsulfonyl-N-(5-oxaspiro[3.5]nonan-8-yl)piperidin-4-amine
CID 79895699
6-oxaspiro[4.5]decan-9-ylurea
CID 127598348
N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 146127051
1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235500
1-(4-imidazol-1-ylbutyl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The IUPAC name of 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea (CID 127650721) is 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea.
What is the SMILES notation for 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The canonical SMILES for 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea is CS(=O)(=O)N1CCC[C@@H]1CNC(=O)NC1CCOC2(CCCCC2)C1.
What is the InChIKey of 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The InChIKey is RINRVWYFVGADNO-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-25(22,23)20-10-5-6-15(20)13-18-16(21)19-14-7-11-24-17(12-14)8-3-2-4-9-17/h14-15H,2-13H2,1H3,(H2,18,19,21)/t14?,15-/m1/s1.
What are the key properties of 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea has a molecular weight of 373.52 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea is sourced from PubChem (CID 127650721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).