methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate

C18H26N2O3 — CID 163480884

IUPACmethyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)CC(NC1[C@H]2CNC[C@@H]12)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H26N2O3/c1-11(2)23-13-6-4-12(5-7-13)16(8-17(21)22-3)20-18-14-9-19-10-15(14)18/h4-7,11,14-16,18-20H,8-10H2,1-3H3/t14-,15+,16?,18?
InChIKeyCEKFQOARJVJXIU-SFYZZRBRSA-N
MW318.42 g/mol
LogP1.89
Rot. Bonds7

About methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate

methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 163480884) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
PubChem CID163480884
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)CC(NC1[C@H]2CNC[C@@H]12)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H26N2O3/c1-11(2)23-13-6-4-12(5-7-13)16(8-17(21)22-3)20-18-14-9-19-10-15(14)18/h4-7,11,14-16,18-20H,8-10H2,1-3H3/t14-,15+,16?,18?
InChIKeyCEKFQOARJVJXIU-SFYZZRBRSA-N
XLogP1.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate with MolForge

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Related Compounds

methyl 4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
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CID 82348500
methyl 3-(4-propan-2-yloxyanilino)butanoate
CID 43536837
methyl 3-[4-(difluoromethoxy)phenyl]-3-(ethylamino)propanoate
CID 65234653
2-(cyclopropylamino)-2-(4-propan-2-yloxyphenyl)acetamide
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methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
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methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
4-hydroxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43699561
methyl 2-(methylamino)-2-(4-propan-2-yloxyphenyl)acetate
CID 54932725
N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]cyclopent-3-ene-1-carboxamide
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(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 906828
methyl 5-amino-5-(4-propan-2-yloxyphenyl)pentanoate
CID 54927572

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate (CID 163480884) is methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate is COC(=O)CC(NC1[C@H]2CNC[C@@H]12)c1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The InChIKey is CEKFQOARJVJXIU-SFYZZRBRSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-11(2)23-13-6-4-12(5-7-13)16(8-17(21)22-3)20-18-14-9-19-10-15(14)18/h4-7,11,14-16,18-20H,8-10H2,1-3H3/t14-,15+,16?,18?.
What are the key properties of methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate?
methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 318.42 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]-3-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 163480884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).