benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C27H38N2O4 — CID 166458703

IUPACbenzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CC(N3CCC(C4CCC5(CC4)OCCO5)CC3)C2)C1
InChIInChI=1S/C27H38N2O4/c30-25(31-18-21-4-2-1-3-5-21)29-19-26(20-29)16-24(17-26)28-12-8-23(9-13-28)22-6-10-27(11-7-22)32-14-15-33-27/h1-5,22-24H,6-20H2
InChIKeyXXWBYWKVCPJOTA-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.43
Rot. Bonds4

About benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166458703) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166458703
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Namebenzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CC(N3CCC(C4CCC5(CC4)OCCO5)CC3)C2)C1
InChIInChI=1S/C27H38N2O4/c30-25(31-18-21-4-2-1-3-5-21)29-19-26(20-29)16-24(17-26)28-12-8-23(9-13-28)22-6-10-27(11-7-22)32-14-15-33-27/h1-5,22-24H,6-20H2
InChIKeyXXWBYWKVCPJOTA-UHFFFAOYSA-N
XLogP4.43
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 2-hydroxy-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 155010359
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 126511819
2-(2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 71649736
benzyl 6-fluoro-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90177792
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166458703) is benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is O=C(OCc1ccccc1)N1CC2(CC(N3CCC(C4CCC5(CC4)OCCO5)CC3)C2)C1.
What is the InChIKey of benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is XXWBYWKVCPJOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c30-25(31-18-21-4-2-1-3-5-21)29-19-26(20-29)16-24(17-26)28-12-8-23(9-13-28)22-6-10-27(11-7-22)32-14-15-33-27/h1-5,22-24H,6-20H2.
What are the key properties of benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 454.61 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166458703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).