tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate

C27H43NO3 — CID 86730051

IUPACtert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate
SMILESCCCCCC[C@@H]1CCc2cc([C@H]3CC[C@@](CO)(NC(=O)OC(C)(C)C)C3)ccc2C1
InChIInChI=1S/C27H43NO3/c1-5-6-7-8-9-20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-27(18-24,19-29)28-25(30)31-26(2,3)4/h12-13,17,20,24,29H,5-11,14-16,18-19H2,1-4H3,(H,28,30)/t20-,24+,27-/m1/s1
InChIKeyQOGUTPAJFDLMSW-WMVAVLGLSA-N
MW429.65 g/mol
LogP6.29
Rot. Bonds8

About tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate (PubChem CID 86730051) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate
PubChem CID86730051
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Nametert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate
SMILESCCCCCC[C@@H]1CCc2cc([C@H]3CC[C@@](CO)(NC(=O)OC(C)(C)C)C3)ccc2C1
InChIInChI=1S/C27H43NO3/c1-5-6-7-8-9-20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-27(18-24,19-29)28-25(30)31-26(2,3)4/h12-13,17,20,24,29H,5-11,14-16,18-19H2,1-4H3,(H,28,30)/t20-,24+,27-/m1/s1
InChIKeyQOGUTPAJFDLMSW-WMVAVLGLSA-N
XLogP6.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.29
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate (CID 86730051) is tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate is CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@@](CO)(NC(=O)OC(C)(C)C)C3)ccc2C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate?
The InChIKey is QOGUTPAJFDLMSW-WMVAVLGLSA-N. The full InChI is InChI=1S/C27H43NO3/c1-5-6-7-8-9-20-10-11-22-17-23(13-12-21(22)16-20)24-14-15-27(18-24,19-29)28-25(30)31-26(2,3)4/h12-13,17,20,24,29H,5-11,14-16,18-19H2,1-4H3,(H,28,30)/t20-,24+,27-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate?
tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate has a molecular weight of 429.65 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]-1-(hydroxymethyl)cyclopentyl]carbamate is sourced from PubChem (CID 86730051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).