benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate

C21H31N3O2 — CID 165136917

IUPACbenzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(CC2CC3(CCNCC3)C2)CC1
InChIInChI=1S/C21H31N3O2/c25-20(26-17-18-4-2-1-3-5-18)24-12-10-23(11-13-24)16-19-14-21(15-19)6-8-22-9-7-21/h1-5,19,22H,6-17H2
InChIKeyBGOSQSXKRZVDTI-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.72
Rot. Bonds4

About benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate

benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 165136917) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
PubChem CID165136917
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Namebenzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(CC2CC3(CCNCC3)C2)CC1
InChIInChI=1S/C21H31N3O2/c25-20(26-17-18-4-2-1-3-5-18)24-12-10-23(11-13-24)16-19-14-21(15-19)6-8-22-9-7-21/h1-5,19,22H,6-17H2
InChIKeyBGOSQSXKRZVDTI-UHFFFAOYSA-N
XLogP2.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 160500157
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-(pyrrolidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 166150825
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate (CID 165136917) is benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(CC2CC3(CCNCC3)C2)CC1.
What is the InChIKey of benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is BGOSQSXKRZVDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-20(26-17-18-4-2-1-3-5-18)24-12-10-23(11-13-24)16-19-14-21(15-19)6-8-22-9-7-21/h1-5,19,22H,6-17H2.
What are the key properties of benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate?
benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 357.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 165136917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).