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

C8H17N3O2 — CID 79154525

IUPAC3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea
SMILESCO[C@H]1CNCC1NC(=O)N(C)C
InChIInChI=1S/C8H17N3O2/c1-11(2)8(12)10-6-4-9-5-7(6)13-3/h6-7,9H,4-5H2,1-3H3,(H,10,12)/t6?,7-/m0/s1
InChIKeyCNPULKUWZJCLRD-MLWJPKLSSA-N
MW187.24 g/mol
LogP-0.76
Rot. Bonds2

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

3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 79154525) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID79154525
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea
SMILESCO[C@H]1CNCC1NC(=O)N(C)C
InChIInChI=1S/C8H17N3O2/c1-11(2)8(12)10-6-4-9-5-7(6)13-3/h6-7,9H,4-5H2,1-3H3,(H,10,12)/t6?,7-/m0/s1
InChIKeyCNPULKUWZJCLRD-MLWJPKLSSA-N
XLogP-0.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea (CID 79154525) is 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea is CO[C@H]1CNCC1NC(=O)N(C)C.
What is the InChIKey of 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is CNPULKUWZJCLRD-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-11(2)8(12)10-6-4-9-5-7(6)13-3/h6-7,9H,4-5H2,1-3H3,(H,10,12)/t6?,7-/m0/s1.
What are the key properties of 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea?
3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 187.24 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-methoxypyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 79154525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).