tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate

C18H32N2O3 — CID 91660354

IUPACtert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(N[C@@H]1C=C[C@H](CO)C1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-13(19-15-9-8-14(11-15)12-21)16-7-5-6-10-20(16)17(22)23-18(2,3)4/h8-9,13-16,19,21H,5-7,10-12H2,1-4H3/t13?,14-,15+,16?/m0/s1
InChIKeyQCZBILRXHMYNOL-PWUWZPNHSA-N
MW324.47 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 91660354) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID91660354
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(N[C@@H]1C=C[C@H](CO)C1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-13(19-15-9-8-14(11-15)12-21)16-7-5-6-10-20(16)17(22)23-18(2,3)4/h8-9,13-16,19,21H,5-7,10-12H2,1-4H3/t13?,14-,15+,16?/m0/s1
InChIKeyQCZBILRXHMYNOL-PWUWZPNHSA-N
XLogP2.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(1S)-1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate
CID 99615275
tert-butyl (2R)-2-[(1R)-1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 97174920
tert-butyl (2R)-2-[(1S)-1-(ethylamino)ethyl]piperidine-1-carboxylate
CID 97177417
tert-butyl (2R)-2-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 97174956
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl (2S)-2-[(1R)-1-(dimethylamino)ethyl]piperidine-1-carboxylate
CID 97175237
tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate
CID 97173185
tert-butyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]piperidine-1-carboxylate
CID 102268021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate (CID 91660354) is tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate is CC(N[C@@H]1C=C[C@H](CO)C1)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is QCZBILRXHMYNOL-PWUWZPNHSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-13(19-15-9-8-14(11-15)12-21)16-7-5-6-10-20(16)17(22)23-18(2,3)4/h8-9,13-16,19,21H,5-7,10-12H2,1-4H3/t13?,14-,15+,16?/m0/s1.
What are the key properties of tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 91660354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).