1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea

C20H28N2O3 — CID 86770976

IUPAC1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
SMILESO=C(NC1CCOC2(CCCCC2)C1)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C20H28N2O3/c23-17-12-14-6-2-3-7-16(14)18(17)22-19(24)21-15-8-11-25-20(13-15)9-4-1-5-10-20/h2-3,6-7,15,17-18,23H,1,4-5,8-13H2,(H2,21,22,24)/t15?,17-,18+/m1/s1
InChIKeyLQEBWPDTFOPSQT-KVJCIMDZSA-N
MW344.46 g/mol
LogP2.83
Rot. Bonds2

About 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea

1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea (PubChem CID 86770976) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
PubChem CID86770976
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
SMILESO=C(NC1CCOC2(CCCCC2)C1)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C20H28N2O3/c23-17-12-14-6-2-3-7-16(14)18(17)22-19(24)21-15-8-11-25-20(13-15)9-4-1-5-10-20/h2-3,6-7,15,17-18,23H,1,4-5,8-13H2,(H2,21,22,24)/t15?,17-,18+/m1/s1
InChIKeyLQEBWPDTFOPSQT-KVJCIMDZSA-N
XLogP2.83
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 47374066
1-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235602
(2S)-2-hydroxy-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 97235901
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-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 94172015
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
CID 97235497
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107180479
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-phenylcyclohexyl)urea
CID 86882639
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913063
trans-(1S,2S)-2-(2,3-difluorophenyl)-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide
CID 97076593
1-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclohexane-1-carboxamide
CID 107221873

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The IUPAC name of 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea (CID 86770976) is 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea.
What is the SMILES notation for 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The canonical SMILES for 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea is O=C(NC1CCOC2(CCCCC2)C1)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The InChIKey is LQEBWPDTFOPSQT-KVJCIMDZSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-17-12-14-6-2-3-7-16(14)18(17)22-19(24)21-15-8-11-25-20(13-15)9-4-1-5-10-20/h2-3,6-7,15,17-18,23H,1,4-5,8-13H2,(H2,21,22,24)/t15?,17-,18+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea has a molecular weight of 344.46 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea is sourced from PubChem (CID 86770976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).