tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate

C24H37N3O3 — CID 167526750

IUPACtert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](CN2CCOCC23CC3)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O3/c1-19-14-25(15-20-8-6-5-7-9-20)21(17-27(19)22(28)30-23(2,3)4)16-26-12-13-29-18-24(26)10-11-24/h5-9,19,21H,10-18H2,1-4H3/t19-,21+/m1/s1
InChIKeyDYCXGPGAQLVKIQ-CTNGQTDRSA-N
MW415.58 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate

tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 167526750) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate
PubChem CID167526750
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Nametert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](CN2CCOCC23CC3)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O3/c1-19-14-25(15-20-8-6-5-7-9-20)21(17-27(19)22(28)30-23(2,3)4)16-26-12-13-29-18-24(26)10-11-24/h5-9,19,21H,10-18H2,1-4H3/t19-,21+/m1/s1
InChIKeyDYCXGPGAQLVKIQ-CTNGQTDRSA-N
XLogP3.36
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-4-benzyl-5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 167526461
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 134340551
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 70981690
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl 3,3-dibenzylmorpholine-4-carboxylate
CID 70061037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate (CID 167526750) is tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate is C[C@@H]1CN(Cc2ccccc2)[C@@H](CN2CCOCC23CC3)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is DYCXGPGAQLVKIQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-19-14-25(15-20-8-6-5-7-9-20)21(17-27(19)22(28)30-23(2,3)4)16-26-12-13-29-18-24(26)10-11-24/h5-9,19,21H,10-18H2,1-4H3/t19-,21+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate?
tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 415.58 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167526750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).