tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate

C24H36Br2N4O3 — CID 57065112

IUPACtert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(C(=O)[C@@H](N)Cc3cc(Br)c(N)c(Br)c3)CC2)CC1
InChIInChI=1S/C24H36Br2N4O3/c1-24(2,3)33-23(32)30-10-6-17(7-11-30)16-4-8-29(9-5-16)22(31)20(27)14-15-12-18(25)21(28)19(26)13-15/h12-13,16-17,20H,4-11,14,27-28H2,1-3H3/t20-/m0/s1
InChIKeySJZIOZOMKPUWRM-FQEVSTJZSA-N
MW588.39 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 57065112) has the molecular formula C24H36Br2N4O3 and a molecular weight of 588.39 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID57065112
Molecular FormulaC24H36Br2N4O3
Molecular Weight588.39 g/mol
Exact Mass586.12
IUPAC Nametert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(C(=O)[C@@H](N)Cc3cc(Br)c(N)c(Br)c3)CC2)CC1
InChIInChI=1S/C24H36Br2N4O3/c1-24(2,3)33-23(32)30-10-6-17(7-11-30)16-4-8-29(9-5-16)22(31)20(27)14-15-12-18(25)21(28)19(26)13-15/h12-13,16-17,20H,4-11,14,27-28H2,1-3H3/t20-/m0/s1
InChIKeySJZIOZOMKPUWRM-FQEVSTJZSA-N
XLogP4.55
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 91603982
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 59818102
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate (CID 57065112) is tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(C(=O)[C@@H](N)Cc3cc(Br)c(N)c(Br)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is SJZIOZOMKPUWRM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H36Br2N4O3/c1-24(2,3)33-23(32)30-10-6-17(7-11-30)16-4-8-29(9-5-16)22(31)20(27)14-15-12-18(25)21(28)19(26)13-15/h12-13,16-17,20H,4-11,14,27-28H2,1-3H3/t20-/m0/s1.
What are the key properties of tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 588.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57065112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).