tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate

C18H29NO3 — CID 134451823

IUPACtert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate
SMILESCC[C@@H](C)Oc1ccccc1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-6-14(2)21-16-12-8-7-10-15(16)11-9-13-19-17(20)22-18(3,4)5/h7-8,10,12,14H,6,9,11,13H2,1-5H3,(H,19,20)/t14-/m1/s1
InChIKeyPSTVCFHJZZDELY-CQSZACIVSA-N
MW307.43 g/mol
LogP4.32
Rot. Bonds7

About tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate

tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate (PubChem CID 134451823) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate
PubChem CID134451823
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate
SMILESCC[C@@H](C)Oc1ccccc1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-6-14(2)21-16-12-8-7-10-15(16)11-9-13-19-17(20)22-18(3,4)5/h7-8,10,12,14H,6,9,11,13H2,1-5H3,(H,19,20)/t14-/m1/s1
InChIKeyPSTVCFHJZZDELY-CQSZACIVSA-N
XLogP4.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
CID 70828515
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
tert-butyl N-[3-[2-(2-hydroxyethylamino)phenyl]propyl]carbamate
CID 123143474
tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate
CID 58241890
tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
CID 103781077
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
2-(2-methoxyphenoxy)-N-[3-(2-methoxyphenyl)propyl]butanamide
CID 132653883
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111865349
tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
CID 103781133
(2R)-2-[2-[3-(methylamino)propyl]phenoxy]propan-1-ol
CID 59779017
methyl N-[2-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamate
CID 110477722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate (CID 134451823) is tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate is CC[C@@H](C)Oc1ccccc1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate?
The InChIKey is PSTVCFHJZZDELY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29NO3/c1-6-14(2)21-16-12-8-7-10-15(16)11-9-13-19-17(20)22-18(3,4)5/h7-8,10,12,14H,6,9,11,13H2,1-5H3,(H,19,20)/t14-/m1/s1.
What are the key properties of tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate?
tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate has a molecular weight of 307.43 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate is sourced from PubChem (CID 134451823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).