tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate

C18H28FN3O4 — CID 168596107

IUPACtert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(F)c2NCC(O)CO)C1
InChIInChI=1S/C18H28FN3O4/c1-18(2,3)26-17(25)21-12-7-8-22(10-12)15-6-4-5-14(19)16(15)20-9-13(24)11-23/h4-6,12-13,20,23-24H,7-11H2,1-3H3,(H,21,25)
InChIKeyMJIKDZMGKGVBTR-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.69
Rot. Bonds6

About tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate (PubChem CID 168596107) has the molecular formula C18H28FN3O4 and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate
PubChem CID168596107
Molecular FormulaC18H28FN3O4
Molecular Weight369.44 g/mol
Exact Mass369.21
IUPAC Nametert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(F)c2NCC(O)CO)C1
InChIInChI=1S/C18H28FN3O4/c1-18(2,3)26-17(25)21-12-7-8-22(10-12)15-6-4-5-14(19)16(15)20-9-13(24)11-23/h4-6,12-13,20,23-24H,7-11H2,1-3H3,(H,21,25)
InChIKeyMJIKDZMGKGVBTR-UHFFFAOYSA-N
XLogP1.69
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate
CID 168568019
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[1-(8-bromoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133293124

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate (CID 168596107) is tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cccc(F)c2NCC(O)CO)C1.
What is the InChIKey of tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MJIKDZMGKGVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O4/c1-18(2,3)26-17(25)21-12-7-8-22(10-12)15-6-4-5-14(19)16(15)20-9-13(24)11-23/h4-6,12-13,20,23-24H,7-11H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 369.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(2,3-dihydroxypropylamino)-3-fluorophenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168596107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).