tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate

C20H29BrN2O3 — CID 60619011

IUPACtert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate
SMILESCN(C)CCN(CC(=O)OC(C)(C)C)C(=O)C1CC1c1cccc(Br)c1
InChIInChI=1S/C20H29BrN2O3/c1-20(2,3)26-18(24)13-23(10-9-22(4)5)19(25)17-12-16(17)14-7-6-8-15(21)11-14/h6-8,11,16-17H,9-10,12-13H2,1-5H3
InChIKeyLYCHLEPHUDPREM-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate

tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate (PubChem CID 60619011) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate
PubChem CID60619011
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Nametert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate
SMILESCN(C)CCN(CC(=O)OC(C)(C)C)C(=O)C1CC1c1cccc(Br)c1
InChIInChI=1S/C20H29BrN2O3/c1-20(2,3)26-18(24)13-23(10-9-22(4)5)19(25)17-12-16(17)14-7-6-8-15(21)11-14/h6-8,11,16-17H,9-10,12-13H2,1-5H3
InChIKeyLYCHLEPHUDPREM-UHFFFAOYSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(3-bromophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 119172658
methyl 2-[ethyl-(2-phenylcyclopropanecarbonyl)amino]acetate
CID 78971313
methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95284135
N-(1-amino-2-methylpropan-2-yl)-2-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119524603
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 124685331
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 122146499
cis-(1R,2S)-2-(3-bromophenyl)-N-[(2R)-2-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 95155854
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]acetic acid
CID 119206122
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 102520338
2-[[2-(3-chlorophenyl)cyclopropanecarbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate (CID 60619011) is tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate is CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)C1CC1c1cccc(Br)c1.
What is the InChIKey of tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate?
The InChIKey is LYCHLEPHUDPREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-20(2,3)26-18(24)13-23(10-9-22(4)5)19(25)17-12-16(17)14-7-6-8-15(21)11-14/h6-8,11,16-17H,9-10,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate?
tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate has a molecular weight of 425.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3-bromophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetate is sourced from PubChem (CID 60619011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).