tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate

C29H41N3O4 — CID 142313768

IUPACtert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1ccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)cc1
InChIInChI=1S/C29H41N3O4/c1-28(2,3)36-27(33)12-20-34-19-11-24-7-9-25(10-8-24)22-31-16-13-29(14-17-31)23-32(18-21-35-29)26-6-4-5-15-30-26/h4-10,15H,11-14,16-23H2,1-3H3
InChIKeyYGSAXONJQDRPIA-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.24
Rot. Bonds9

About tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate (PubChem CID 142313768) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate
PubChem CID142313768
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1ccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)cc1
InChIInChI=1S/C29H41N3O4/c1-28(2,3)36-27(33)12-20-34-19-11-24-7-9-25(10-8-24)22-31-16-13-29(14-17-31)23-32(18-21-35-29)26-6-4-5-15-30-26/h4-10,15H,11-14,16-23H2,1-3H3
InChIKeyYGSAXONJQDRPIA-UHFFFAOYSA-N
XLogP4.24
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[3-[[4-(4-propan-2-yl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
CID 142313439
9-(2-methoxyethyl)-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97450950
tert-butyl 3-[2-[3-[2-[4-(3a,7a-dihydro-1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
CID 142313414
9-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747101
tert-butyl 3-[2-[2-chloro-3-[[4-(2-ethyl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
CID 70796710
9-(5-ethylpyrimidin-2-yl)-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97450937
tert-butyl 3-[2-[4-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanoate
CID 58168476
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
CID 140599177
9-pyridin-2-yl-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479328
(3-methoxy-1,2-oxazol-5-yl)-(4-pyridin-2-yl-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl)methanone
CID 155876765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate (CID 142313768) is tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1ccc(CN2CCC3(CC2)CN(c2ccccn2)CCO3)cc1.
What is the InChIKey of tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate?
The InChIKey is YGSAXONJQDRPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-28(2,3)36-27(33)12-20-34-19-11-24-7-9-25(10-8-24)22-31-16-13-29(14-17-31)23-32(18-21-35-29)26-6-4-5-15-30-26/h4-10,15H,11-14,16-23H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate has a molecular weight of 495.66 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-[(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).