tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate

C19H29NO6 — CID 70185068

IUPACtert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate
SMILESC[C@@H](CO)N(C(=O)OC(C)(C)C)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO6/c1-13(12-21)20(16(22)25-18(2,3)4)14-8-10-15(11-9-14)24-17(23)26-19(5,6)7/h8-11,13,21H,12H2,1-7H3/t13-/m0/s1
InChIKeyTVAGSPDYTLASGS-ZDUSSCGKSA-N
MW367.44 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate

tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate (PubChem CID 70185068) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate
PubChem CID70185068
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Nametert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate
SMILESC[C@@H](CO)N(C(=O)OC(C)(C)C)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO6/c1-13(12-21)20(16(22)25-18(2,3)4)14-8-10-15(11-9-14)24-17(23)26-19(5,6)7/h8-11,13,21H,12H2,1-7H3/t13-/m0/s1
InChIKeyTVAGSPDYTLASGS-ZDUSSCGKSA-N
XLogP4.12
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl N-(6-chloro-2-pyridinyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 87687103
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244
[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
CID 161066558
tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate (CID 70185068) is tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate is C[C@@H](CO)N(C(=O)OC(C)(C)C)c1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate?
The InChIKey is TVAGSPDYTLASGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H29NO6/c1-13(12-21)20(16(22)25-18(2,3)4)14-8-10-15(11-9-14)24-17(23)26-19(5,6)7/h8-11,13,21H,12H2,1-7H3/t13-/m0/s1.
What are the key properties of tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate?
tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate has a molecular weight of 367.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate is sourced from PubChem (CID 70185068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).