tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate

C20H27NO4 — CID 66629363

IUPACtert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(C#CC2(O)CCC2)c1
InChIInChI=1S/C20H27NO4/c1-19(2,3)25-18(23)21-13-9-17(22)16-7-4-6-15(14-16)8-12-20(24)10-5-11-20/h4,6-7,14,17,22,24H,5,9-11,13H2,1-3H3,(H,21,23)
InChIKeyPDHWYTBWLAORGI-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate

tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate (PubChem CID 66629363) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate
PubChem CID66629363
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cccc(C#CC2(O)CCC2)c1
InChIInChI=1S/C20H27NO4/c1-19(2,3)25-18(23)21-13-9-17(22)16-7-4-6-15(14-16)8-12-20(24)10-5-11-20/h4,6-7,14,17,22,24H,5,9-11,13H2,1-3H3,(H,21,23)
InChIKeyPDHWYTBWLAORGI-UHFFFAOYSA-N
XLogP2.90
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate
CID 140653254
tert-butyl N-[3-[3-(2-ethylbutylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296648
tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11960999
tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
CID 67130399
tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 86641455
tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 91141111
tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296362
tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate
CID 131733435
tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate
CID 90406196
CID 174604902
CID 174604902
tert-butyl N-[3-amino-4-hydroxy-4-(3-hydroxyphenyl)butyl]carbamate
CID 83930271
[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
CID 67299136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate (CID 66629363) is tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(O)c1cccc(C#CC2(O)CCC2)c1.
What is the InChIKey of tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate?
The InChIKey is PDHWYTBWLAORGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-19(2,3)25-18(23)21-13-9-17(22)16-7-4-6-15(14-16)8-12-20(24)10-5-11-20/h4,6-7,14,17,22,24H,5,9-11,13H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate?
tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate is sourced from PubChem (CID 66629363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).