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

C16H33FN4O2 — CID 89492919

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
SMILESCCCOC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](F)CN
InChIInChI=1S/C16H33FN4O2/c1-5-6-23-11-14-7-13(10-21(14)9-12(17)8-18)19-15(22)20-16(2,3)4/h12-14H,5-11,18H2,1-4H3,(H2,19,20,22)/t12-,13+,14-/m0/s1
InChIKeyICDQQDPRZWPSLD-MJBXVCDLSA-N
MW332.46 g/mol
LogP1.25
Rot. Bonds8

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

1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 89492919) has the molecular formula C16H33FN4O2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID89492919
Molecular FormulaC16H33FN4O2
Molecular Weight332.46 g/mol
Exact Mass332.26
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea
SMILESCCCOC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](F)CN
InChIInChI=1S/C16H33FN4O2/c1-5-6-23-11-14-7-13(10-21(14)9-12(17)8-18)19-15(22)20-16(2,3)4/h12-14H,5-11,18H2,1-4H3,(H2,19,20,22)/t12-,13+,14-/m0/s1
InChIKeyICDQQDPRZWPSLD-MJBXVCDLSA-N
XLogP1.25
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(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
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-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea (CID 89492919) is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea is CCCOC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](F)CN.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The InChIKey is ICDQQDPRZWPSLD-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H33FN4O2/c1-5-6-23-11-14-7-13(10-21(14)9-12(17)8-18)19-15(22)20-16(2,3)4/h12-14H,5-11,18H2,1-4H3,(H2,19,20,22)/t12-,13+,14-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 332.46 g/mol, XLogP of 1.25, 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-fluoropropyl]-5-(propoxymethyl)pyrrolidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 89492919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).