tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate

C21H39NO3 — CID 139114533

IUPACtert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCC[C@H](O)CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO3/c1-5-6-11-18(23)13-12-17-10-7-8-14-21(17)15-9-16-22(21)19(24)25-20(2,3)4/h17-18,23H,5-16H2,1-4H3/t17-,18-,21-/m0/s1
InChIKeyJWDAMQVJUVZSCQ-WFXMLNOXSA-N
MW353.55 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 139114533) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID139114533
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nametert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCC[C@H](O)CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO3/c1-5-6-11-18(23)13-12-17-10-7-8-14-21(17)15-9-16-22(21)19(24)25-20(2,3)4/h17-18,23H,5-16H2,1-4H3/t17-,18-,21-/m0/s1
InChIKeyJWDAMQVJUVZSCQ-WFXMLNOXSA-N
XLogP5.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389028
tert-butyl 6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
CID 134852793
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22839043
(3S*,4S*)-3-Cyclohexylmethyl-4-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 57900572
Tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
CID 66687634
tert-butyl N-[4-(1-hydroxypentyl)cyclohexyl]-N-methylcarbamate
CID 67726533
Tert-butyl 3-(2-hydroxyethyl)-4-(4-hydroxyheptan-3-yl)pyrrolidine-1-carboxylate
CID 68210692
Tert-butyl 3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 68836293
tert-butyl 4-(cyclohexylmethyl)-5-[(2S)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70057530
tert-butyl 4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70441150
tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91420962
Tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate
CID 91532503

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate (CID 139114533) is tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate is CCCC[C@H](O)CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is JWDAMQVJUVZSCQ-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H39NO3/c1-5-6-11-18(23)13-12-17-10-7-8-14-21(17)15-9-16-22(21)19(24)25-20(2,3)4/h17-18,23H,5-16H2,1-4H3/t17-,18-,21-/m0/s1.
What are the key properties of tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 139114533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).