1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea

C18H30N2O3 — CID 164632389

IUPAC1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea
SMILESO=C(NCC1(CO)CC2(CCC2)C1)N[C@H]1CCOC2(CCC2)C1
InChIInChI=1S/C18H30N2O3/c21-13-17(10-16(11-17)4-1-5-16)12-19-15(22)20-14-3-8-23-18(9-14)6-2-7-18/h14,21H,1-13H2,(H2,19,20,22)/t14-/m0/s1
InChIKeyOBGGTYGHVVMGCK-AWEZNQCLSA-N
MW322.45 g/mol
LogP2.33
Rot. Bonds4

About 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea

1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea (PubChem CID 164632389) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea
PubChem CID164632389
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea
SMILESO=C(NCC1(CO)CC2(CCC2)C1)N[C@H]1CCOC2(CCC2)C1
InChIInChI=1S/C18H30N2O3/c21-13-17(10-16(11-17)4-1-5-16)12-19-15(22)20-14-3-8-23-18(9-14)6-2-7-18/h14,21H,1-13H2,(H2,19,20,22)/t14-/m0/s1
InChIKeyOBGGTYGHVVMGCK-AWEZNQCLSA-N
XLogP2.33
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 102553591
5-Oxaspiro[3.5]nonan-8-ylurea
CID 131086736
1-(3-Ethoxyspiro[3.3]heptan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 75376197
1-(1-Cyclopropyl-3-hydroxypropyl)-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea
CID 84585193
3-(3-Ethoxyspiro[3.5]nonan-1-yl)-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
CID 86805738
1-(1-Hydroxy-4,4-dimethylpentan-3-yl)-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86816790
1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
CID 95967390
1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
CID 95967392
1-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220232
1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220233
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220234
1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97220235

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea?
The IUPAC name of 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea (CID 164632389) is 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea.
What is the SMILES notation for 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea?
The canonical SMILES for 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea is O=C(NCC1(CO)CC2(CCC2)C1)N[C@H]1CCOC2(CCC2)C1.
What is the InChIKey of 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea?
The InChIKey is OBGGTYGHVVMGCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N2O3/c21-13-17(10-16(11-17)4-1-5-16)12-19-15(22)20-14-3-8-23-18(9-14)6-2-7-18/h14,21H,1-13H2,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea?
1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea has a molecular weight of 322.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-3-[(8S)-5-oxaspiro[3.5]nonan-8-yl]urea is sourced from PubChem (CID 164632389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).