tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol

C30H51NO8 — CID 145114982

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol
SMILESCC(C)(C)OC(=O)NC(=O)OC(C)(C)C.CC(C)COC1CCCCCC(=O)OC(C)C1.Oc1ccccc1
InChIInChI=1S/C14H26O3.C10H19NO4.C6H6O/c1-11(2)10-16-13-7-5-4-6-8-14(15)17-12(3)9-13;1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;7-6-4-2-1-3-5-6/h11-13H,4-10H2,1-3H3;1-6H3,(H,11,12,13);1-5,7H
InChIKeyKPELMDBVTNSNOV-UHFFFAOYSA-N
MW553.74 g/mol
LogP7.15
Rot. Bonds3

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol (PubChem CID 145114982) has the molecular formula C30H51NO8 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol
PubChem CID145114982
Molecular FormulaC30H51NO8
Molecular Weight553.74 g/mol
Exact Mass553.36
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol
SMILESCC(C)(C)OC(=O)NC(=O)OC(C)(C)C.CC(C)COC1CCCCCC(=O)OC(C)C1.Oc1ccccc1
InChIInChI=1S/C14H26O3.C10H19NO4.C6H6O/c1-11(2)10-16-13-7-5-4-6-8-14(15)17-12(3)9-13;1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;7-6-4-2-1-3-5-6/h11-13H,4-10H2,1-3H3;1-6H3,(H,11,12,13);1-5,7H
InChIKeyKPELMDBVTNSNOV-UHFFFAOYSA-N
XLogP7.15
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol
CID 145114962
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
tert-butyl N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]carbamate;cyclohexyloxymethylbenzene
CID 144830570
benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate
CID 19863727
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
CID 145346526
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate
CID 163974164
(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 138046332
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
tert-butyl N-[(1S)-4-[hydroxy(diphenyl)silyl]-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
CID 71079575
(7R,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one
CID 101245940
(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one
CID 102168649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol (CID 145114982) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol is CC(C)(C)OC(=O)NC(=O)OC(C)(C)C.CC(C)COC1CCCCCC(=O)OC(C)C1.Oc1ccccc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol?
The InChIKey is KPELMDBVTNSNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.C10H19NO4.C6H6O/c1-11(2)10-16-13-7-5-4-6-8-14(15)17-12(3)9-13;1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;7-6-4-2-1-3-5-6/h11-13H,4-10H2,1-3H3;1-6H3,(H,11,12,13);1-5,7H.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol has a molecular weight of 553.74 g/mol, XLogP of 7.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;10-methyl-8-(2-methylpropoxy)oxecan-2-one;phenol is sourced from PubChem (CID 145114982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).