1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea

C18H28N2O4 — CID 99775994

IUPAC1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESC[C@](O)(CNC(=O)N[C@H]1CCOC2(CCCCC2)C1)c1ccco1
InChIInChI=1S/C18H28N2O4/c1-17(22,15-6-5-10-23-15)13-19-16(21)20-14-7-11-24-18(12-14)8-3-2-4-9-18/h5-6,10,14,22H,2-4,7-9,11-13H2,1H3,(H2,19,20,21)/t14-,17-/m0/s1
InChIKeyVLUMOAQYEUCKMP-YOEHRIQHSA-N
MW336.43 g/mol
LogP2.67
Rot. Bonds4

About 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea

1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea (PubChem CID 99775994) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
PubChem CID99775994
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESC[C@](O)(CNC(=O)N[C@H]1CCOC2(CCCCC2)C1)c1ccco1
InChIInChI=1S/C18H28N2O4/c1-17(22,15-6-5-10-23-15)13-19-16(21)20-14-7-11-24-18(12-14)8-3-2-4-9-18/h5-6,10,14,22H,2-4,7-9,11-13H2,1H3,(H2,19,20,21)/t14-,17-/m0/s1
InChIKeyVLUMOAQYEUCKMP-YOEHRIQHSA-N
XLogP2.67
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95932826
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
CID 97235497
N-[2-(furan-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 71782530
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 97019949
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea
CID 111474174
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86770976
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-(4-phenoxybutyl)urea
CID 98559377
1-[(2-nitrophenyl)methyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 124611037
1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235565
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]urea
CID 121086013
N-(1-oxaspiro[5.5]undecan-4-yl)-2-(1,2-oxazol-3-yl)acetamide
CID 71968225

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea (CID 99775994) is 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea is C[C@](O)(CNC(=O)N[C@H]1CCOC2(CCCCC2)C1)c1ccco1.
What is the InChIKey of 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The InChIKey is VLUMOAQYEUCKMP-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(22,15-6-5-10-23-15)13-19-16(21)20-14-7-11-24-18(12-14)8-3-2-4-9-18/h5-6,10,14,22H,2-4,7-9,11-13H2,1H3,(H2,19,20,21)/t14-,17-/m0/s1.
What are the key properties of 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea has a molecular weight of 336.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 99775994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).