(1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol

C25H35NO5 — CID 54230597

IUPAC(1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol
SMILESCOc1cc(Oc2ccc(C[C@H]3C[C@H](NC(C)(C)C)[C@@H](O)C3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H35NO5/c1-25(2,3)26-20-12-17(13-21(20)27)11-16-7-9-18(10-8-16)31-19-14-22(28-4)24(30-6)23(15-19)29-5/h7-10,14-15,17,20-21,26-27H,11-13H2,1-6H3/t17-,20-,21-/m0/s1
InChIKeyQIYYDWBNZQWRNN-YYWHXJBOSA-N
MW429.56 g/mol
LogP4.57
Rot. Bonds8

About (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol

(1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol (PubChem CID 54230597) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol
PubChem CID54230597
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol
SMILESCOc1cc(Oc2ccc(C[C@H]3C[C@H](NC(C)(C)C)[C@@H](O)C3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H35NO5/c1-25(2,3)26-20-12-17(13-21(20)27)11-16-7-9-18(10-8-16)31-19-14-22(28-4)24(30-6)23(15-19)29-5/h7-10,14-15,17,20-21,26-27H,11-13H2,1-6H3/t17-,20-,21-/m0/s1
InChIKeyQIYYDWBNZQWRNN-YYWHXJBOSA-N
XLogP4.57
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol?
The IUPAC name of (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol (CID 54230597) is (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol is COc1cc(Oc2ccc(C[C@H]3C[C@H](NC(C)(C)C)[C@@H](O)C3)cc2)cc(OC)c1OC.
What is the InChIKey of (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol?
The InChIKey is QIYYDWBNZQWRNN-YYWHXJBOSA-N. The full InChI is InChI=1S/C25H35NO5/c1-25(2,3)26-20-12-17(13-21(20)27)11-16-7-9-18(10-8-16)31-19-14-22(28-4)24(30-6)23(15-19)29-5/h7-10,14-15,17,20-21,26-27H,11-13H2,1-6H3/t17-,20-,21-/m0/s1.
What are the key properties of (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol?
(1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol has a molecular weight of 429.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-(tert-butylamino)-4-[[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl]cyclopentan-1-ol is sourced from PubChem (CID 54230597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).