1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea

C14H30N4O2 — CID 89495151

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea
SMILESCCCOC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN
InChIInChI=1S/C14H30N4O2/c1-4-5-20-10-13-6-12(17-14(19)16-3)9-18(13)8-11(2)7-15/h11-13H,4-10,15H2,1-3H3,(H2,16,17,19)/t11-,12+,13-/m0/s1
InChIKeyNCWNBDQJXOYKEN-XQQFMLRXSA-N
MW286.42 g/mol
LogP0.38
Rot. Bonds8

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea (PubChem CID 89495151) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea
PubChem CID89495151
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea
SMILESCCCOC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN
InChIInChI=1S/C14H30N4O2/c1-4-5-20-10-13-6-12(17-14(19)16-3)9-18(13)8-11(2)7-15/h11-13H,4-10,15H2,1-3H3,(H2,16,17,19)/t11-,12+,13-/m0/s1
InChIKeyNCWNBDQJXOYKEN-XQQFMLRXSA-N
XLogP0.38
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(Dimethylamino)-4-methylpentyl]-3-(oxolan-2-ylmethyl)urea
CID 56813970
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492915
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492917
1-[(3R,5R)-1-[(2S)-3-amino-2-methylpropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492918
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492919
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 89492921
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89494764
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89495126
1-[(3R,5R)-1-[(2S)-3-amino-2-methylpropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89495148
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89495169
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89495171
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
CID 90210459

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea (CID 89495151) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea is CCCOC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The InChIKey is NCWNBDQJXOYKEN-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-4-5-20-10-13-6-12(17-14(19)16-3)9-18(13)8-11(2)7-15/h11-13H,4-10,15H2,1-3H3,(H2,16,17,19)/t11-,12+,13-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea has a molecular weight of 286.42 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 89495151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).