(3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine

C33H59N3O3 — CID 138657055

IUPAC(3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine
SMILESCC(C)(CCC(C)(C)OCCN1CC[C@H](NC(C)(C)C)C1)COc1cccc(OC2CC(NC(C)(C)C)C2)c1
InChIInChI=1S/C33H59N3O3/c1-30(2,3)34-25-14-17-36(23-25)18-19-38-33(9,10)16-15-32(7,8)24-37-27-12-11-13-28(22-27)39-29-20-26(21-29)35-31(4,5)6/h11-13,22,25-26,29,34-35H,14-21,23-24H2,1-10H3/t25-,26?,29?/m0/s1
InChIKeySJSHDLUHXBNSBO-OIOREYSGSA-N
MW545.85 g/mol
LogP6.43
Rot. Bonds14

About (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine

(3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine (PubChem CID 138657055) has the molecular formula C33H59N3O3 and a molecular weight of 545.85 g/mol. Its IUPAC name is (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine
PubChem CID138657055
Molecular FormulaC33H59N3O3
Molecular Weight545.85 g/mol
Exact Mass545.46
IUPAC Name(3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine
SMILESCC(C)(CCC(C)(C)OCCN1CC[C@H](NC(C)(C)C)C1)COc1cccc(OC2CC(NC(C)(C)C)C2)c1
InChIInChI=1S/C33H59N3O3/c1-30(2,3)34-25-14-17-36(23-25)18-19-38-33(9,10)16-15-32(7,8)24-37-27-12-11-13-28(22-27)39-29-20-26(21-29)35-31(4,5)6/h11-13,22,25-26,29,34-35H,14-21,23-24H2,1-10H3/t25-,26?,29?/m0/s1
InChIKeySJSHDLUHXBNSBO-OIOREYSGSA-N
XLogP6.43
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine (CID 138657055) is (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine is CC(C)(CCC(C)(C)OCCN1CC[C@H](NC(C)(C)C)C1)COc1cccc(OC2CC(NC(C)(C)C)C2)c1.
What is the InChIKey of (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine?
The InChIKey is SJSHDLUHXBNSBO-OIOREYSGSA-N. The full InChI is InChI=1S/C33H59N3O3/c1-30(2,3)34-25-14-17-36(23-25)18-19-38-33(9,10)16-15-32(7,8)24-37-27-12-11-13-28(22-27)39-29-20-26(21-29)35-31(4,5)6/h11-13,22,25-26,29,34-35H,14-21,23-24H2,1-10H3/t25-,26?,29?/m0/s1.
What are the key properties of (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine?
(3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine has a molecular weight of 545.85 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-1-[2-[6-[3-[3-(tert-butylamino)cyclobutyl]oxyphenoxy]-2,5,5-trimethylhexan-2-yl]oxyethyl]pyrrolidin-3-amine is sourced from PubChem (CID 138657055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).