tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate

C18H25FN2O3 — CID 118550108

IUPACtert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(OC3CC3)c(N)cc2F)C1
InChIInChI=1S/C18H25FN2O3/c1-18(2,3)24-17(22)21-7-6-11(10-21)13-8-16(23-12-4-5-12)15(20)9-14(13)19/h8-9,11-12H,4-7,10,20H2,1-3H3
InChIKeyOEGSAQXWSTXMEG-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 118550108) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID118550108
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(OC3CC3)c(N)cc2F)C1
InChIInChI=1S/C18H25FN2O3/c1-18(2,3)24-17(22)21-7-6-11(10-21)13-8-16(23-12-4-5-12)15(20)9-14(13)19/h8-9,11-12H,4-7,10,20H2,1-3H3
InChIKeyOEGSAQXWSTXMEG-UHFFFAOYSA-N
XLogP3.67
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 87246879
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl 4-(4-amino-2-fluoro-6-methoxyphenyl)piperidine-1-carboxylate
CID 166168193
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate (CID 118550108) is tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(OC3CC3)c(N)cc2F)C1.
What is the InChIKey of tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is OEGSAQXWSTXMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-18(2,3)24-17(22)21-7-6-11(10-21)13-8-16(23-12-4-5-12)15(20)9-14(13)19/h8-9,11-12H,4-7,10,20H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-5-cyclopropyloxy-2-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118550108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).