[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate

C22H34N2O7 — CID 11282059

IUPAC[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate
SMILESCC(C)(C)NC[C@@H](COc1ccccc1C1CCCC1)OC(=O)COCCO[N+](=O)[O-]
InChIInChI=1S/C22H34N2O7/c1-22(2,3)23-14-18(31-21(25)16-28-12-13-30-24(26)27)15-29-20-11-7-6-10-19(20)17-8-4-5-9-17/h6-7,10-11,17-18,23H,4-5,8-9,12-16H2,1-3H3/t18-/m0/s1
InChIKeyAYEATHMGLCBQDJ-SFHVURJKSA-N
MW438.52 g/mol
LogP3.25
Rot. Bonds13

About [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate

[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate (PubChem CID 11282059) has the molecular formula C22H34N2O7 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate
PubChem CID11282059
Molecular FormulaC22H34N2O7
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate
SMILESCC(C)(C)NC[C@@H](COc1ccccc1C1CCCC1)OC(=O)COCCO[N+](=O)[O-]
InChIInChI=1S/C22H34N2O7/c1-22(2,3)23-14-18(31-21(25)16-28-12-13-30-24(26)27)15-29-20-11-7-6-10-19(20)17-8-4-5-9-17/h6-7,10-11,17-18,23H,4-5,8-9,12-16H2,1-3H3/t18-/m0/s1
InChIKeyAYEATHMGLCBQDJ-SFHVURJKSA-N
XLogP3.25
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate
CID 57135087
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate
CID 11374864
1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid
CID 157078518
[4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate
CID 143057689
(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol
CID 40531790
(2-cyclohexylphenyl) N-tert-butylcarbamate
CID 174539940
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
[1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate
CID 70620124
1-cyclobutyl-2-(3,3-dimethylbutoxy)benzene
CID 70807939
1-chloro-3-(2-cyclohexylphenoxy)propan-2-ol
CID 131857261

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate?
The IUPAC name of [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate (CID 11282059) is [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate is CC(C)(C)NC[C@@H](COc1ccccc1C1CCCC1)OC(=O)COCCO[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate?
The InChIKey is AYEATHMGLCBQDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N2O7/c1-22(2,3)23-14-18(31-21(25)16-28-12-13-30-24(26)27)15-29-20-11-7-6-10-19(20)17-8-4-5-9-17/h6-7,10-11,17-18,23H,4-5,8-9,12-16H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate?
[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate has a molecular weight of 438.52 g/mol, XLogP of 3.25, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate is sourced from PubChem (CID 11282059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).