[[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate

C17H26N2O3 — CID 86641242

IUPAC[[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)21-16(20)22-18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyRRDIFJJNFXDRNL-HNNXBMFYSA-N
MW306.41 g/mol
LogP3.11
Rot. Bonds4

About [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate

[[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate (PubChem CID 86641242) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate.

Molecular Properties

Compound Name[[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate
PubChem CID86641242
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)21-16(20)22-18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyRRDIFJJNFXDRNL-HNNXBMFYSA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate?
The IUPAC name of [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate (CID 86641242) is [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate.
What is the SMILES notation for [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate?
The canonical SMILES for [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate is CC(C)(C)OC(=O)ON[C@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate?
The InChIKey is RRDIFJJNFXDRNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)21-16(20)22-18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate?
[[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate has a molecular weight of 306.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-1-benzylpiperidin-3-yl]amino] tert-butyl carbonate is sourced from PubChem (CID 86641242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).