1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea

C16H31F2N3O2 — CID 118591653

IUPAC1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea
SMILESCC[C@H](F)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCCF
InChIInChI=1S/C16H31F2N3O2/c1-5-12(18)9-21-10-13(8-14(21)11-23-7-6-17)19-15(22)20-16(2,3)4/h12-14H,5-11H2,1-4H3,(H2,19,20,22)/t12-,13+,14-/m0/s1
InChIKeyONOLPLDSVLUUMG-MJBXVCDLSA-N
MW335.44 g/mol
LogP2.26
Rot. Bonds8

About 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea

1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea (PubChem CID 118591653) has the molecular formula C16H31F2N3O2 and a molecular weight of 335.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea
PubChem CID118591653
Molecular FormulaC16H31F2N3O2
Molecular Weight335.44 g/mol
Exact Mass335.24
IUPAC Name1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea
SMILESCC[C@H](F)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCCF
InChIInChI=1S/C16H31F2N3O2/c1-5-12(18)9-21-10-13(8-14(21)11-23-7-6-17)19-15(22)20-16(2,3)4/h12-14H,5-11H2,1-4H3,(H2,19,20,22)/t12-,13+,14-/m0/s1
InChIKeyONOLPLDSVLUUMG-MJBXVCDLSA-N
XLogP2.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-tert-butylurea
CID 90210459
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 90212651

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea (CID 118591653) is 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea is CC[C@H](F)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCCF.
What is the InChIKey of 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea?
The InChIKey is ONOLPLDSVLUUMG-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H31F2N3O2/c1-5-12(18)9-21-10-13(8-14(21)11-23-7-6-17)19-15(22)20-16(2,3)4/h12-14H,5-11H2,1-4H3,(H2,19,20,22)/t12-,13+,14-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea?
1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea has a molecular weight of 335.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R,5S)-1-[(2S)-2-fluorobutyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 118591653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).