tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate

C20H30FN5O3 — CID 70930820

IUPACtert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)[C@H]3CCCN3N)cc2F)CC1
InChIInChI=1S/C20H30FN5O3/c1-20(2,3)29-19(28)25-11-9-24(10-12-25)16-7-6-14(13-15(16)21)23-18(27)17-5-4-8-26(17)22/h6-7,13,17H,4-5,8-12,22H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyAEUMYLGRFJSOKC-QGZVFWFLSA-N
MW407.49 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 70930820) has the molecular formula C20H30FN5O3 and a molecular weight of 407.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID70930820
Molecular FormulaC20H30FN5O3
Molecular Weight407.49 g/mol
Exact Mass407.23
IUPAC Nametert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)[C@H]3CCCN3N)cc2F)CC1
InChIInChI=1S/C20H30FN5O3/c1-20(2,3)29-19(28)25-11-9-24(10-12-25)16-7-6-14(13-15(16)21)23-18(27)17-5-4-8-26(17)22/h6-7,13,17H,4-5,8-12,22H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyAEUMYLGRFJSOKC-QGZVFWFLSA-N
XLogP2.16
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
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tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
CID 165119035
CID 165119035
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate (CID 70930820) is tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)[C@H]3CCCN3N)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is AEUMYLGRFJSOKC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30FN5O3/c1-20(2,3)29-19(28)25-11-9-24(10-12-25)16-7-6-14(13-15(16)21)23-18(27)17-5-4-8-26(17)22/h6-7,13,17H,4-5,8-12,22H2,1-3H3,(H,23,27)/t17-/m1/s1.
What are the key properties of tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(2R)-1-aminopyrrolidine-2-carbonyl]amino]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70930820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).