tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

C24H42N2O5 — CID 24813558

IUPACtert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(C)=C[C@H]1CC[C@](CO)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C
InChIInChI=1S/C24H42N2O5/c1-17(2)14-18-10-13-23(16-27,25(18)6)20(28)19-15-30-24(11-8-7-9-12-24)26(19)21(29)31-22(3,4)5/h14,18-20,27-28H,7-13,15-16H2,1-6H3/t18-,19+,20+,23+/m1/s1
InChIKeyKAKQYYVAMYKJDH-NVJIOZQYSA-N
MW438.61 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 24813558) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID24813558
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Nametert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(C)=C[C@H]1CC[C@](CO)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C
InChIInChI=1S/C24H42N2O5/c1-17(2)14-18-10-13-23(16-27,25(18)6)20(28)19-15-30-24(11-8-7-9-12-24)26(19)21(29)31-22(3,4)5/h14,18-20,27-28H,7-13,15-16H2,1-6H3/t18-,19+,20+,23+/m1/s1
InChIKeyKAKQYYVAMYKJDH-NVJIOZQYSA-N
XLogP3.44
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813497
tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 24813498

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (CID 24813558) is tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is CC(C)=C[C@H]1CC[C@](CO)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C.
What is the InChIKey of tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is KAKQYYVAMYKJDH-NVJIOZQYSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-17(2)14-18-10-13-23(16-27,25(18)6)20(28)19-15-30-24(11-8-7-9-12-24)26(19)21(29)31-22(3,4)5/h14,18-20,27-28H,7-13,15-16H2,1-6H3/t18-,19+,20+,23+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 24813558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).