tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate

C18H27FN2O2 — CID 119040774

IUPACtert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate
SMILESCC(CCc1cccc(F)c1)N1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O2/c1-14(9-10-15-7-5-8-16(19)13-15)20-11-6-12-21(20)17(22)23-18(2,3)4/h5,7-8,13-14H,6,9-12H2,1-4H3
InChIKeyGZSQSUYWSCHLNT-UHFFFAOYSA-N
MW322.42 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate

tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate (PubChem CID 119040774) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate
PubChem CID119040774
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate
SMILESCC(CCc1cccc(F)c1)N1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O2/c1-14(9-10-15-7-5-8-16(19)13-15)20-11-6-12-21(20)17(22)23-18(2,3)4/h5,7-8,13-14H,6,9-12H2,1-4H3
InChIKeyGZSQSUYWSCHLNT-UHFFFAOYSA-N
XLogP4.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
CID 75520090
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane
CID 86787373
(2R,6R)-4-[(2R)-4-(3-fluorophenyl)butan-2-yl]-6-methylmorpholine-2-carboxamide
CID 98888148
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
methyl (2R)-4-[(2R)-4-(3-fluorophenyl)butan-2-yl]morpholine-2-carboxylate
CID 98891679
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 56586751
tert-butyl 4-[5-[2-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 156754926
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
(3R)-3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124673216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate (CID 119040774) is tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate is CC(CCc1cccc(F)c1)N1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate?
The InChIKey is GZSQSUYWSCHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-14(9-10-15-7-5-8-16(19)13-15)20-11-6-12-21(20)17(22)23-18(2,3)4/h5,7-8,13-14H,6,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate?
tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 119040774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).