[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate

C21H35NO4 — CID 170640575

IUPAC[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate
SMILESCCC[C@@H](C)COc1ccc([C@@H](OC(=O)NC(C)(C)C)C(C)(C)O)cc1
InChIInChI=1S/C21H35NO4/c1-8-9-15(2)14-25-17-12-10-16(11-13-17)18(21(6,7)24)26-19(23)22-20(3,4)5/h10-13,15,18,24H,8-9,14H2,1-7H3,(H,22,23)/t15-,18-/m1/s1
InChIKeyNZXANTZGSPOUEJ-CRAIPNDOSA-N
MW365.51 g/mol
LogP4.84
Rot. Bonds8

About [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate

[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate (PubChem CID 170640575) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate
PubChem CID170640575
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate
SMILESCCC[C@@H](C)COc1ccc([C@@H](OC(=O)NC(C)(C)C)C(C)(C)O)cc1
InChIInChI=1S/C21H35NO4/c1-8-9-15(2)14-25-17-12-10-16(11-13-17)18(21(6,7)24)26-19(23)22-20(3,4)5/h10-13,15,18,24H,8-9,14H2,1-7H3,(H,22,23)/t15-,18-/m1/s1
InChIKeyNZXANTZGSPOUEJ-CRAIPNDOSA-N
XLogP4.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
(2R)-2-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl]-2-phenylpropanamide
CID 170640585
[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086159
[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086154
(1S)-1-[4-(2-methylpentoxy)phenyl]propan-1-ol
CID 55189541
[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid
CID 89116603
(1R)-2-methoxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propan-1-amine
CID 170640517
(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate
CID 175310524
(3S)-4-methoxy-4-methyl-3-[4-(2-methylpentoxy)phenyl]pentan-2-amine
CID 170640480
N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate
CID 169109476
tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate
CID 170640584
2-[4-(2-methylundecoxy)phenyl]propanoic acid
CID 58795117

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate?
The IUPAC name of [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate (CID 170640575) is [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate is CCC[C@@H](C)COc1ccc([C@@H](OC(=O)NC(C)(C)C)C(C)(C)O)cc1.
What is the InChIKey of [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate?
The InChIKey is NZXANTZGSPOUEJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H35NO4/c1-8-9-15(2)14-25-17-12-10-16(11-13-17)18(21(6,7)24)26-19(23)22-20(3,4)5/h10-13,15,18,24H,8-9,14H2,1-7H3,(H,22,23)/t15-,18-/m1/s1.
What are the key properties of [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate?
[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate has a molecular weight of 365.51 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl] N-tert-butylcarbamate is sourced from PubChem (CID 170640575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).