[(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

C41H66N2O5 — CID 159219495

IUPAC[(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
SMILESCOCCCCCCCc1ccc([C@H]2CC[C@](N)(C(=O)OC)C2)cc1.COCCCCCCCc1ccc([C@H]2CC[C@](N)(CO)C2)cc1
InChIInChI=1S/C21H33NO3.C20H33NO2/c1-24-15-7-5-3-4-6-8-17-9-11-18(12-10-17)19-13-14-21(22,16-19)20(23)25-2;1-23-14-6-4-2-3-5-7-17-8-10-18(11-9-17)19-12-13-20(21,15-19)16-22/h9-12,19H,3-8,13-16,22H2,1-2H3;8-11,19,22H,2-7,12-16,21H2,1H3/t19-,21+;19-,20+/m00/s1
InChIKeyKRMSPIGHLUSYQG-NMHOQNRJSA-N
MW666.99 g/mol
LogP7.75
Rot. Bonds20

About [(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

[(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 (PubChem CID 159219495) has the molecular formula C41H66N2O5 and a molecular weight of 666.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159219495
Molecular FormulaC41H66N2O5
Molecular Weight666.99 g/mol
Exact Mass666.50
IUPAC Name[(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
SMILESCOCCCCCCCc1ccc([C@H]2CC[C@](N)(C(=O)OC)C2)cc1.COCCCCCCCc1ccc([C@H]2CC[C@](N)(CO)C2)cc1
InChIInChI=1S/C21H33NO3.C20H33NO2/c1-24-15-7-5-3-4-6-8-17-9-11-18(12-10-17)19-13-14-21(22,16-19)20(23)25-2;1-23-14-6-4-2-3-5-7-17-8-10-18(11-9-17)19-12-13-20(21,15-19)16-22/h9-12,19H,3-8,13-16,22H2,1-2H3;8-11,19,22H,2-7,12-16,21H2,1H3/t19-,21+;19-,20+/m00/s1
InChIKeyKRMSPIGHLUSYQG-NMHOQNRJSA-N
XLogP7.75
TPSA117.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCCCCCCCc1ccc([C@H]2CC[C@](N)(C(=O)OC)C2)cc1.COCCCCCCCc1ccc([C@H]2CC[C@](N)(CO)C2)cc1.
What is the InChIKey of [(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?
The InChIKey is KRMSPIGHLUSYQG-NMHOQNRJSA-N. The full InChI is InChI=1S/C21H33NO3.C20H33NO2/c1-24-15-7-5-3-4-6-8-17-9-11-18(12-10-17)19-13-14-21(22,16-19)20(23)25-2;1-23-14-6-4-2-3-5-7-17-8-10-18(11-9-17)19-12-13-20(21,15-19)16-22/h9-12,19H,3-8,13-16,22H2,1-2H3;8-11,19,22H,2-7,12-16,21H2,1H3/t19-,21+;19-,20+/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 666.99 g/mol, XLogP of 7.75, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159219495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).