tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate

C20H31N3O4 — CID 171933176

IUPACtert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
SMILESCC(C)Oc1ccc(C(=O)N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1N
InChIInChI=1S/C20H31N3O4/c1-13(2)26-17-9-8-14(11-16(17)21)18(24)23-10-6-7-15(12-23)22-19(25)27-20(3,4)5/h8-9,11,13,15H,6-7,10,12,21H2,1-5H3,(H,22,25)/t15-/m0/s1
InChIKeyOYPNJZKAPTXQHI-HNNXBMFYSA-N
MW377.49 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate (PubChem CID 171933176) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
PubChem CID171933176
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
SMILESCC(C)Oc1ccc(C(=O)N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1N
InChIInChI=1S/C20H31N3O4/c1-13(2)26-17-9-8-14(11-16(17)21)18(24)23-10-6-7-15(12-23)22-19(25)27-20(3,4)5/h8-9,11,13,15H,6-7,10,12,21H2,1-5H3,(H,22,25)/t15-/m0/s1
InChIKeyOYPNJZKAPTXQHI-HNNXBMFYSA-N
XLogP3.19
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate (CID 171933176) is tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate is CC(C)Oc1ccc(C(=O)N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1N.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate?
The InChIKey is OYPNJZKAPTXQHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-13(2)26-17-9-8-14(11-16(17)21)18(24)23-10-6-7-15(12-23)22-19(25)27-20(3,4)5/h8-9,11,13,15H,6-7,10,12,21H2,1-5H3,(H,22,25)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 171933176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).