1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea

C15H28F4N4O2 — CID 90210459

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@@H]1C[C@@H](COCC(F)(F)F)N(C[C@@H](F)CN)C1
InChIInChI=1S/C15H28F4N4O2/c1-14(2,3)22-13(24)21-11-4-12(8-25-9-15(17,18)19)23(7-11)6-10(16)5-20/h10-12H,4-9,20H2,1-3H3,(H2,21,22,24)/t10-,11+,12-/m0/s1
InChIKeyQAWGGNPTIYOGGQ-TUAOUCFPSA-N
MW372.41 g/mol
LogP1.40
Rot. Bonds7

About 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 90210459) has the molecular formula C15H28F4N4O2 and a molecular weight of 372.41 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID90210459
Molecular FormulaC15H28F4N4O2
Molecular Weight372.41 g/mol
Exact Mass372.21
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@@H]1C[C@@H](COCC(F)(F)F)N(C[C@@H](F)CN)C1
InChIInChI=1S/C15H28F4N4O2/c1-14(2,3)22-13(24)21-11-4-12(8-25-9-15(17,18)19)23(7-11)6-10(16)5-20/h10-12H,4-9,20H2,1-3H3,(H2,21,22,24)/t10-,11+,12-/m0/s1
InChIKeyQAWGGNPTIYOGGQ-TUAOUCFPSA-N
XLogP1.40
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea 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-[(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-methylurea
CID 90212651
1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea
CID 118591653

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea (CID 90210459) is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea is CC(C)(C)NC(=O)N[C@@H]1C[C@@H](COCC(F)(F)F)N(C[C@@H](F)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The InChIKey is QAWGGNPTIYOGGQ-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H28F4N4O2/c1-14(2,3)22-13(24)21-11-4-12(8-25-9-15(17,18)19)23(7-11)6-10(16)5-20/h10-12H,4-9,20H2,1-3H3,(H2,21,22,24)/t10-,11+,12-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 372.41 g/mol, XLogP of 1.40, 7 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-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 90210459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).