tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate

C21H28N2O4 — CID 97019216

IUPACtert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1
InChIInChI=1S/C21H28N2O4/c1-14(22-20(25)27-21(2,3)4)16-9-7-11-23(13-16)19(24)18-12-15-8-5-6-10-17(15)26-18/h5-6,8,10,12,14,16H,7,9,11,13H2,1-4H3,(H,22,25)/t14-,16-/m0/s1
InChIKeyMVIYCFGXXOCZHT-HOCLYGCPSA-N
MW372.47 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate (PubChem CID 97019216) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate
PubChem CID97019216
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1
InChIInChI=1S/C21H28N2O4/c1-14(22-20(25)27-21(2,3)4)16-9-7-11-23(13-16)19(24)18-12-15-8-5-6-10-17(15)26-18/h5-6,8,10,12,14,16H,7,9,11,13H2,1-4H3,(H,22,25)/t14-,16-/m0/s1
InChIKeyMVIYCFGXXOCZHT-HOCLYGCPSA-N
XLogP4.20
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate (CID 97019216) is tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate?
The InChIKey is MVIYCFGXXOCZHT-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(22-20(25)27-21(2,3)4)16-9-7-11-23(13-16)19(24)18-12-15-8-5-6-10-17(15)26-18/h5-6,8,10,12,14,16H,7,9,11,13H2,1-4H3,(H,22,25)/t14-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 97019216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).