3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea

C8H17N3O2 — CID 71836734

IUPAC3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H]1CN[C@H](CO)C1
InChIInChI=1S/C8H17N3O2/c1-11(2)8(13)10-6-3-7(5-12)9-4-6/h6-7,9,12H,3-5H2,1-2H3,(H,10,13)/t6-,7-/m0/s1
InChIKeyMRIJEFMQMXBWPV-BQBZGAKWSA-N
MW187.24 g/mol
LogP-1.02
Rot. Bonds2

About 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 71836734) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID71836734
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H]1CN[C@H](CO)C1
InChIInChI=1S/C8H17N3O2/c1-11(2)8(13)10-6-3-7(5-12)9-4-6/h6-7,9,12H,3-5H2,1-2H3,(H,10,13)/t6-,7-/m0/s1
InChIKeyMRIJEFMQMXBWPV-BQBZGAKWSA-N
XLogP-1.02
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea (CID 71836734) is 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea is CN(C)C(=O)N[C@@H]1CN[C@H](CO)C1.
What is the InChIKey of 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is MRIJEFMQMXBWPV-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-11(2)8(13)10-6-3-7(5-12)9-4-6/h6-7,9,12H,3-5H2,1-2H3,(H,10,13)/t6-,7-/m0/s1.
What are the key properties of 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 187.24 g/mol, XLogP of -1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 71836734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).