3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea

C9H18N2O3 — CID 164633554

IUPAC3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea
SMILESCO[C@H]1CCOC[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C9H18N2O3/c1-11(2)9(12)10-7-6-14-5-4-8(7)13-3/h7-8H,4-6H2,1-3H3,(H,10,12)/t7-,8-/m0/s1
InChIKeyXMLPCDRLWVFPRH-YUMQZZPRSA-N
MW202.25 g/mol
LogP0.06
Rot. Bonds2

About 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea

3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea (PubChem CID 164633554) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea
PubChem CID164633554
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea
SMILESCO[C@H]1CCOC[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C9H18N2O3/c1-11(2)9(12)10-7-6-14-5-4-8(7)13-3/h7-8H,4-6H2,1-3H3,(H,10,12)/t7-,8-/m0/s1
InChIKeyXMLPCDRLWVFPRH-YUMQZZPRSA-N
XLogP0.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(Oxan-4-yloxy)propyl]-3-propan-2-ylurea
CID 71994501
N-(pentan-2-yl)morpholine-4-carboxamide
CID 3137306
1-[1-(2-Methylpropoxy)propan-2-yl]-3-[1-(oxan-4-yl)ethyl]urea
CID 75381384
(2S,6R)-2,6-dimethyl-N-(4-propan-2-yloxybutyl)morpholine-4-carboxamide
CID 75502454
1-(4-Methoxyoxan-3-yl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 171359726
1-(2-fluoroethyl)-3-[(3S)-oxan-3-yl]urea
CID 131038139
1-(2,2-difluoroethyl)-1-methyl-3-[(3S)-oxan-3-yl]urea
CID 167984050
N-ethyl-3-[(2-methylpropan-2-yl)oxy]piperidine-1-carboxamide
CID 21061622
2,6-dimethyl-N-propan-2-ylmorpholine-4-carboxamide
CID 45860357
1-Cyclopropyl-3-(oxan-2-ylmethyl)-1-propylurea
CID 58376008
1-(1-Methoxypentan-2-yl)-3-methylurea
CID 58758830
Oxan-3-ylurea
CID 63363971

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea (CID 164633554) is 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea is CO[C@H]1CCOC[C@@H]1NC(=O)N(C)C.
What is the InChIKey of 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea?
The InChIKey is XMLPCDRLWVFPRH-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-11(2)9(12)10-7-6-14-5-4-8(7)13-3/h7-8H,4-6H2,1-3H3,(H,10,12)/t7-,8-/m0/s1.
What are the key properties of 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea?
3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea has a molecular weight of 202.25 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-4-methoxyoxan-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 164633554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).