[(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol

C31H61NO2Si — CID 170522349

IUPAC[(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol
SMILESCC1CCC(C(C)C)C([Si](OCCN2CCC[C@H]2CO)(C2CC(C)CCC2C(C)C)C(C)(C)C)C1
InChIInChI=1S/C31H61NO2Si/c1-22(2)27-14-12-24(5)19-29(27)35(31(7,8)9,30-20-25(6)13-15-28(30)23(3)4)34-18-17-32-16-10-11-26(32)21-33/h22-30,33H,10-21H2,1-9H3/t24?,25?,26-,27?,28?,29?,30?,35?/m0/s1
InChIKeyJANWVDJPEQSLNN-VKIALIFBSA-N
MW507.92 g/mol
LogP8.13
Rot. Bonds9

About [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol (PubChem CID 170522349) has the molecular formula C31H61NO2Si and a molecular weight of 507.92 g/mol. Its IUPAC name is [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol
PubChem CID170522349
Molecular FormulaC31H61NO2Si
Molecular Weight507.92 g/mol
Exact Mass507.45
IUPAC Name[(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol
SMILESCC1CCC(C(C)C)C([Si](OCCN2CCC[C@H]2CO)(C2CC(C)CCC2C(C)C)C(C)(C)C)C1
InChIInChI=1S/C31H61NO2Si/c1-22(2)27-14-12-24(5)19-29(27)35(31(7,8)9,30-20-25(6)13-15-28(30)23(3)4)34-18-17-32-16-10-11-26(32)21-33/h22-30,33H,10-21H2,1-9H3/t24?,25?,26-,27?,28?,29?,30?,35?/m0/s1
InChIKeyJANWVDJPEQSLNN-VKIALIFBSA-N
XLogP8.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.92
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol
CID 140851328
[(2R)-1-(2-butoxyethyl)pyrrolidin-2-yl]methanol
CID 62735847
[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]methanol
CID 62013980
[1-(2-methoxyethyl)pyrrolidin-2-yl]methanol;sulfane
CID 159917406
[(2S)-1-(2-propan-2-yloxyethyl)piperidin-2-yl]methanol
CID 175634207
[(2S)-1-(2-ethoxyethyl)pyrrolidin-2-yl]methanol
CID 112734321
[(2R)-1-[2-(2-methylpropoxy)ethyl]piperidin-2-yl]methanol
CID 100627976
[(2R)-1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]methanol
CID 102977101
[1-[2-(3-methylbutoxy)ethyl]piperidin-2-yl]methanol
CID 61355562
[1-[2-(4-propoxyphenoxy)ethyl]piperidin-2-yl]methanol
CID 60684684
ethane;2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 143249605
[(2S)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 65417436

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol (CID 170522349) is [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol is CC1CCC(C(C)C)C([Si](OCCN2CCC[C@H]2CO)(C2CC(C)CCC2C(C)C)C(C)(C)C)C1.
What is the InChIKey of [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol?
The InChIKey is JANWVDJPEQSLNN-VKIALIFBSA-N. The full InChI is InChI=1S/C31H61NO2Si/c1-22(2)27-14-12-24(5)19-29(27)35(31(7,8)9,30-20-25(6)13-15-28(30)23(3)4)34-18-17-32-16-10-11-26(32)21-33/h22-30,33H,10-21H2,1-9H3/t24?,25?,26-,27?,28?,29?,30?,35?/m0/s1.
What are the key properties of [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol has a molecular weight of 507.92 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[tert-butyl-bis(5-methyl-2-propan-2-ylcyclohexyl)silyl]oxyethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 170522349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).