1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea

C16H28N2O2 — CID 97235748

IUPAC1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESCN(C(=O)N[C@H]1CCOC2(CCCCC2)C1)C1CCC1
InChIInChI=1S/C16H28N2O2/c1-18(14-6-5-7-14)15(19)17-13-8-11-20-16(12-13)9-3-2-4-10-16/h13-14H,2-12H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyLXQDWDNSFOYTIJ-ZDUSSCGKSA-N
MW280.41 g/mol
LogP3.06
Rot. Bonds2

About 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea

1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea (PubChem CID 97235748) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
PubChem CID97235748
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESCN(C(=O)N[C@H]1CCOC2(CCCCC2)C1)C1CCC1
InChIInChI=1S/C16H28N2O2/c1-18(14-6-5-7-14)15(19)17-13-8-11-20-16(12-13)9-3-2-4-10-16/h13-14H,2-12H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyLXQDWDNSFOYTIJ-ZDUSSCGKSA-N
XLogP3.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
6-oxaspiro[4.5]decan-9-ylurea
CID 127598348
1-cyclobutyl-1-methyl-3-(oxolan-3-yl)urea
CID 115760727
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 139009735
5-oxaspiro[3.5]nonan-8-ylurea
CID 131086736
1-cyclopropyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-1-(thiophen-2-ylmethyl)urea
CID 97235728
1-cyclopropyl-1-methyl-3-(oxolan-3-yl)urea
CID 115760744
N-cyclobutyl-1-oxaspiro[5.5]undecan-4-amine
CID 79895616
1-cyclopropyl-1-(furan-3-ylmethyl)-3-(6-oxaspiro[4.5]decan-9-yl)urea
CID 138022973
N,N-dimethyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanamide
CID 79894932
1-cyclopropyl-3-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-1-ethylurea
CID 129347011
methyl 2-[methyl(1-oxaspiro[5.5]undecan-4-yl)amino]acetate
CID 79920105

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea (CID 97235748) is 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea is CN(C(=O)N[C@H]1CCOC2(CCCCC2)C1)C1CCC1.
What is the InChIKey of 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The InChIKey is LXQDWDNSFOYTIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-18(14-6-5-7-14)15(19)17-13-8-11-20-16(12-13)9-3-2-4-10-16/h13-14H,2-12H2,1H3,(H,17,19)/t13-/m0/s1.
What are the key properties of 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea has a molecular weight of 280.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 97235748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).