tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate

C19H28N2O6 — CID 110153358

IUPACtert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate
SMILESCOc1cccc(C(=O)N2C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C2)c1
InChIInChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)20-15-9-13(22)10-21(11-16(15)23)17(24)12-6-5-7-14(8-12)26-4/h5-8,13,15-16,22-23H,9-11H2,1-4H3,(H,20,25)/t13-,15-,16-/m1/s1
InChIKeyIBYQKTNGEUPNBE-FVQBIDKESA-N
MW380.44 g/mol
LogP1.16
Rot. Bonds3

About tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate

tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate (PubChem CID 110153358) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate
PubChem CID110153358
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Nametert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate
SMILESCOc1cccc(C(=O)N2C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C2)c1
InChIInChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)20-15-9-13(22)10-21(11-16(15)23)17(24)12-6-5-7-14(8-12)26-4/h5-8,13,15-16,22-23H,9-11H2,1-4H3,(H,20,25)/t13-,15-,16-/m1/s1
InChIKeyIBYQKTNGEUPNBE-FVQBIDKESA-N
XLogP1.16
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate with MolForge

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Related Compounds

(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methylpyridine-2-carbonyl)azepan-4-yl]carbamate
CID 110153642
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931
(3,5-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63874051
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
tert-butyl N-[1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-yl]carbamate
CID 71512903
N-cyclopropyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826733
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate (CID 110153358) is tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate is COc1cccc(C(=O)N2C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C2)c1.
What is the InChIKey of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate?
The InChIKey is IBYQKTNGEUPNBE-FVQBIDKESA-N. The full InChI is InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)20-15-9-13(22)10-21(11-16(15)23)17(24)12-6-5-7-14(8-12)26-4/h5-8,13,15-16,22-23H,9-11H2,1-4H3,(H,20,25)/t13-,15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate?
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate has a molecular weight of 380.44 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-(3-methoxybenzoyl)azepan-4-yl]carbamate is sourced from PubChem (CID 110153358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).