tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate

C28H40N4O2 — CID 163403918

IUPACtert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCN(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H40N4O2/c1-28(2,3)34-27(33)32-17-15-31(16-18-32)24-13-11-23(12-14-24)25-20-30(21-26(25)29(4)5)19-22-9-7-6-8-10-22/h6-14,25-26H,15-21H2,1-5H3/t25-,26+/m1/s1
InChIKeyKKFIHEPCAJZCRP-FTJBHMTQSA-N
MW464.65 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 163403918) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID163403918
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Nametert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCN(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H40N4O2/c1-28(2,3)34-27(33)32-17-15-31(16-18-32)24-13-11-23(12-14-24)25-20-30(21-26(25)29(4)5)19-22-9-7-6-8-10-22/h6-14,25-26H,15-21H2,1-5H3/t25-,26+/m1/s1
InChIKeyKKFIHEPCAJZCRP-FTJBHMTQSA-N
XLogP4.27
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
CID 90406341
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67234843
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 123317563
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate (CID 163403918) is tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate is CN(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is KKFIHEPCAJZCRP-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-28(2,3)34-27(33)32-17-15-31(16-18-32)24-13-11-23(12-14-24)25-20-30(21-26(25)29(4)5)19-22-9-7-6-8-10-22/h6-14,25-26H,15-21H2,1-5H3/t25-,26+/m1/s1.
What are the key properties of tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 464.65 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 163403918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).