methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate

C20H28N2O4 — CID 163796448

IUPACmethyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate
SMILESCCO[C@@H](CC(=O)OC)c1ccc(OCC2CCC(N3C=N3)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-3-25-19(12-20(23)24-2)16-6-10-18(11-7-16)26-13-15-4-8-17(9-5-15)22-14-21-22/h6-7,10-11,14-15,17,19H,3-5,8-9,12-13H2,1-2H3/t15?,17?,19-,22?/m0/s1
InChIKeyNBFNMUPEKWMZKH-XVCRHXLLSA-N
MW360.45 g/mol
LogP3.52
Rot. Bonds9

About methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate

methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate (PubChem CID 163796448) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate
PubChem CID163796448
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate
SMILESCCO[C@@H](CC(=O)OC)c1ccc(OCC2CCC(N3C=N3)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-3-25-19(12-20(23)24-2)16-6-10-18(11-7-16)26-13-15-4-8-17(9-5-15)22-14-21-22/h6-7,10-11,14-15,17,19H,3-5,8-9,12-13H2,1-2H3/t15?,17?,19-,22?/m0/s1
InChIKeyNBFNMUPEKWMZKH-XVCRHXLLSA-N
XLogP3.52
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate with MolForge

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Related Compounds

methyl (3S)-3-ethoxy-3-(4-hydroxyphenyl)propanoate;methyl (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]propanoate
CID 158357573
3-ethoxy-3-[4-[(1-phenylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 67058139
methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918309
methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
CID 67058169
ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
CID 118176607
4-(cyclopropylmethoxy)-N-ethoxybenzamide
CID 60572474
methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918271
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461
methyl 4-(4-ethoxyphenyl)-4-hydroxy-3-(propylamino)butanoate
CID 82348433
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 18918485

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate?
The IUPAC name of methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate (CID 163796448) is methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate.
What is the SMILES notation for methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate?
The canonical SMILES for methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate is CCO[C@@H](CC(=O)OC)c1ccc(OCC2CCC(N3C=N3)CC2)cc1.
What is the InChIKey of methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate?
The InChIKey is NBFNMUPEKWMZKH-XVCRHXLLSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-25-19(12-20(23)24-2)16-6-10-18(11-7-16)26-13-15-4-8-17(9-5-15)22-14-21-22/h6-7,10-11,14-15,17,19H,3-5,8-9,12-13H2,1-2H3/t15?,17?,19-,22?/m0/s1.
What are the key properties of methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate?
methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate has a molecular weight of 360.45 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate is sourced from PubChem (CID 163796448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).