tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate

C16H22FIN2O2 — CID 176507965

IUPACtert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(F)c(I)c2)C1
InChIInChI=1S/C16H22FIN2O2/c1-16(2,3)22-15(21)19-12-6-7-20(10-12)9-11-4-5-13(17)14(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21)
InChIKeyWMXRVNHQYINCEP-UHFFFAOYSA-N
MW420.27 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 176507965) has the molecular formula C16H22FIN2O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID176507965
Molecular FormulaC16H22FIN2O2
Molecular Weight420.27 g/mol
Exact Mass420.07
IUPAC Nametert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(F)c(I)c2)C1
InChIInChI=1S/C16H22FIN2O2/c1-16(2,3)22-15(21)19-12-6-7-20(10-12)9-11-4-5-13(17)14(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21)
InChIKeyWMXRVNHQYINCEP-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate (CID 176507965) is tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(F)c(I)c2)C1.
What is the InChIKey of tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WMXRVNHQYINCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FIN2O2/c1-16(2,3)22-15(21)19-12-6-7-20(10-12)9-11-4-5-13(17)14(18)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 420.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 176507965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).