benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate

C23H35N3O2 — CID 176896645

IUPACbenzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCN1CCC2(CC1)CCN(CC1CCN(C(=O)OCc3ccccc3)C1)CC2
InChIInChI=1S/C23H35N3O2/c1-24-13-8-23(9-14-24)10-15-25(16-11-23)17-21-7-12-26(18-21)22(27)28-19-20-5-3-2-4-6-20/h2-6,21H,7-19H2,1H3
InChIKeyQYSBGAKLCBMDRH-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.45
Rot. Bonds4

About benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate

benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 176896645) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID176896645
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Namebenzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCN1CCC2(CC1)CCN(CC1CCN(C(=O)OCc3ccccc3)C1)CC2
InChIInChI=1S/C23H35N3O2/c1-24-13-8-23(9-14-24)10-15-25(16-11-23)17-21-7-12-26(18-21)22(27)28-19-20-5-3-2-4-6-20/h2-6,21H,7-19H2,1H3
InChIKeyQYSBGAKLCBMDRH-UHFFFAOYSA-N
XLogP3.45
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]piperidine-1-carboxylate
CID 118534996
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
CID 146640420
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 174255821
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564552
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
benzyl 2-methyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 118883097
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate (CID 176896645) is benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate is CN1CCC2(CC1)CCN(CC1CCN(C(=O)OCc3ccccc3)C1)CC2.
What is the InChIKey of benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QYSBGAKLCBMDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-24-13-8-23(9-14-24)10-15-25(16-11-23)17-21-7-12-26(18-21)22(27)28-19-20-5-3-2-4-6-20/h2-6,21H,7-19H2,1H3.
What are the key properties of benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate?
benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 385.55 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176896645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).