tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate

C20H31FN4O3 — CID 59144397

IUPACtert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)[C@@H](N)C(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C20H31FN4O3/c1-13(2)17(22)18(26)23-14-6-7-16(15(21)12-14)24-8-10-25(11-9-24)19(27)28-20(3,4)5/h6-7,12-13,17H,8-11,22H2,1-5H3,(H,23,26)/t17-/m1/s1
InChIKeyAKDARPNQIXAGBC-QGZVFWFLSA-N
MW394.49 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate (PubChem CID 59144397) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
PubChem CID59144397
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Nametert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate
SMILESCC(C)[C@@H](N)C(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C20H31FN4O3/c1-13(2)17(22)18(26)23-14-6-7-16(15(21)12-14)24-8-10-25(11-9-24)19(27)28-20(3,4)5/h6-7,12-13,17H,8-11,22H2,1-5H3,(H,23,26)/t17-/m1/s1
InChIKeyAKDARPNQIXAGBC-QGZVFWFLSA-N
XLogP2.80
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 70930820
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tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
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(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-methylpentanamide
CID 61174610
tert-butyl 4-[4-[(2,6-dihydroxypiperidin-3-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 176911930
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
CID 165119035
CID 165119035
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]piperazine-1-carboxylate
CID 162443568
tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate
CID 11595437
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate (CID 59144397) is tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate is CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is AKDARPNQIXAGBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31FN4O3/c1-13(2)17(22)18(26)23-14-6-7-16(15(21)12-14)24-8-10-25(11-9-24)19(27)28-20(3,4)5/h6-7,12-13,17H,8-11,22H2,1-5H3,(H,23,26)/t17-/m1/s1.
What are the key properties of tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59144397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).