tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate

C25H41NO3 — CID 134956578

IUPACtert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
SMILESCCCCCCCCc1ccc([C@H]2CC[C@](CO)(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H41NO3/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-17-25(18-22,19-27)26-23(28)29-24(2,3)4/h12-15,22,27H,5-11,16-19H2,1-4H3,(H,26,28)/t22-,25-/m0/s1
InChIKeyRELBLQNOACUVFW-DHLKQENFSA-N
MW403.61 g/mol
LogP6.11
Rot. Bonds10

About tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate (PubChem CID 134956578) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
PubChem CID134956578
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Nametert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
SMILESCCCCCCCCc1ccc([C@H]2CC[C@](CO)(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H41NO3/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-17-25(18-22,19-27)26-23(28)29-24(2,3)4/h12-15,22,27H,5-11,16-19H2,1-4H3,(H,26,28)/t22-,25-/m0/s1
InChIKeyRELBLQNOACUVFW-DHLKQENFSA-N
XLogP6.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
CID 68939894
2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 159372513
[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
CID 11995898
[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
CID 68937152
tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 23655367
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
[4-[(1R,3R)-3-(hydroxymethyl)-3-(methylamino)cyclopentyl]phenyl]methanol
CID 166644981
4-[1-(4-hydroxyphenyl)-4-(4-octylphenyl)cyclohexyl]phenol
CID 19429970
[(1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentyl]methanol;trans-methyl (1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentane-1-carboxylate
CID 159219495
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate (CID 134956578) is tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate is CCCCCCCCc1ccc([C@H]2CC[C@](CO)(NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate?
The InChIKey is RELBLQNOACUVFW-DHLKQENFSA-N. The full InChI is InChI=1S/C25H41NO3/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)22-16-17-25(18-22,19-27)26-23(28)29-24(2,3)4/h12-15,22,27H,5-11,16-19H2,1-4H3,(H,26,28)/t22-,25-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate has a molecular weight of 403.61 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate is sourced from PubChem (CID 134956578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).