tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate

C24H37N3O7 — CID 129454598

IUPACtert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O
InChIInChI=1S/C24H37N3O7/c1-24(2,3)34-23(31)25-20-12-18(28)14-26(15-21(20)29)13-17-4-6-19(7-5-17)33-16-22(30)27-8-10-32-11-9-27/h4-7,18,20-21,28-29H,8-16H2,1-3H3,(H,25,31)/t18-,20-,21-/m1/s1
InChIKeyFJSQVYKOAQTVRS-HMXCVIKNSA-N
MW479.57 g/mol
LogP0.75
Rot. Bonds6

About tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate

tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate (PubChem CID 129454598) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate
PubChem CID129454598
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Nametert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O
InChIInChI=1S/C24H37N3O7/c1-24(2,3)34-23(31)25-20-12-18(28)14-26(15-21(20)29)13-17-4-6-19(7-5-17)33-16-22(30)27-8-10-32-11-9-27/h4-7,18,20-21,28-29H,8-16H2,1-3H3,(H,25,31)/t18-,20-,21-/m1/s1
InChIKeyFJSQVYKOAQTVRS-HMXCVIKNSA-N
XLogP0.75
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91585309
methyl N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carbamate
CID 2923381
[3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 68742069
2-[4-(ethylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 43276966
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide
CID 7203468
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide;hydrate
CID 139069446
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
2-[4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 77093029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate (CID 129454598) is tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate?
The InChIKey is FJSQVYKOAQTVRS-HMXCVIKNSA-N. The full InChI is InChI=1S/C24H37N3O7/c1-24(2,3)34-23(31)25-20-12-18(28)14-26(15-21(20)29)13-17-4-6-19(7-5-17)33-16-22(30)27-8-10-32-11-9-27/h4-7,18,20-21,28-29H,8-16H2,1-3H3,(H,25,31)/t18-,20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate?
tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate has a molecular weight of 479.57 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,6R)-3,6-dihydroxy-1-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]azepan-4-yl]carbamate is sourced from PubChem (CID 129454598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).