tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate

C20H30N2O6 — CID 149433924

IUPACtert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate
SMILESCOc1ccc(C(=O)N(OC)[C@@H]2CN(C(=O)OC(C)(C)C)CCC[C@H]2O)cc1
InChIInChI=1S/C20H30N2O6/c1-20(2,3)28-19(25)21-12-6-7-17(23)16(13-21)22(27-5)18(24)14-8-10-15(26-4)11-9-14/h8-11,16-17,23H,6-7,12-13H2,1-5H3/t16-,17-/m1/s1
InChIKeyXAIMRRDTLCYFPQ-IAGOWNOFSA-N
MW394.47 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate

tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate (PubChem CID 149433924) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate
PubChem CID149433924
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nametert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate
SMILESCOc1ccc(C(=O)N(OC)[C@@H]2CN(C(=O)OC(C)(C)C)CCC[C@H]2O)cc1
InChIInChI=1S/C20H30N2O6/c1-20(2,3)28-19(25)21-12-6-7-17(23)16(13-21)22(27-5)18(24)14-8-10-15(26-4)11-9-14/h8-11,16-17,23H,6-7,12-13H2,1-5H3/t16-,17-/m1/s1
InChIKeyXAIMRRDTLCYFPQ-IAGOWNOFSA-N
XLogP2.46
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
CID 139296234
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate (CID 149433924) is tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate is COc1ccc(C(=O)N(OC)[C@@H]2CN(C(=O)OC(C)(C)C)CCC[C@H]2O)cc1.
What is the InChIKey of tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate?
The InChIKey is XAIMRRDTLCYFPQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-20(2,3)28-19(25)21-12-6-7-17(23)16(13-21)22(27-5)18(24)14-8-10-15(26-4)11-9-14/h8-11,16-17,23H,6-7,12-13H2,1-5H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate?
tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-hydroxy-3-[methoxy-(4-methoxybenzoyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 149433924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).