tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C22H30N2O5 — CID 130442305

IUPACtert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)[C@H]2C[C@H]3C[C@H]3CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30N2O5/c1-13(14-6-8-15(9-7-14)20(26)28-5)23-19(25)18-11-16-10-17(16)12-24(18)21(27)29-22(2,3)4/h6-9,13,16-18H,10-12H2,1-5H3,(H,23,25)/t13-,16+,17-,18+/m0/s1
InChIKeyNULXCQWJRGKQNE-HNONPPJISA-N
MW402.49 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 130442305) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID130442305
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nametert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)[C@H]2C[C@H]3C[C@H]3CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30N2O5/c1-13(14-6-8-15(9-7-14)20(26)28-5)23-19(25)18-11-16-10-17(16)12-24(18)21(27)29-22(2,3)4/h6-9,13,16-18H,10-12H2,1-5H3,(H,23,25)/t13-,16+,17-,18+/m0/s1
InChIKeyNULXCQWJRGKQNE-HNONPPJISA-N
XLogP3.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 71187534
tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
CID 71187444
tert-butyl (2R)-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
CID 122530124
tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59902809
tert-butyl 4-methoxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69176808
tert-butyl (2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 166035333
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794
tert-butyl (2R)-2-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 95179847
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
tert-butyl (2S,4S)-2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylate
CID 10838861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 130442305) is tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)c1ccc([C@H](C)NC(=O)[C@H]2C[C@H]3C[C@H]3CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is NULXCQWJRGKQNE-HNONPPJISA-N. The full InChI is InChI=1S/C22H30N2O5/c1-13(14-6-8-15(9-7-14)20(26)28-5)23-19(25)18-11-16-10-17(16)12-24(18)21(27)29-22(2,3)4/h6-9,13,16-18H,10-12H2,1-5H3,(H,23,25)/t13-,16+,17-,18+/m0/s1.
What are the key properties of tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 130442305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).