tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C20H26ClFN2O4 — CID 130322658

IUPACtert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC[C@@]12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)NCc1cccc(Cl)c1F)C2
InChIInChI=1S/C20H26ClFN2O4/c1-19(2,3)28-18(26)24-14(8-20(11-27-4)9-15(20)24)17(25)23-10-12-6-5-7-13(21)16(12)22/h5-7,14-15H,8-11H2,1-4H3,(H,23,25)/t14-,15?,20+/m0/s1
InChIKeyZEFGVTNVKOKWRA-UZMOSDRWSA-N
MW412.89 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 130322658) has the molecular formula C20H26ClFN2O4 and a molecular weight of 412.89 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID130322658
Molecular FormulaC20H26ClFN2O4
Molecular Weight412.89 g/mol
Exact Mass412.16
IUPAC Nametert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC[C@@]12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)NCc1cccc(Cl)c1F)C2
InChIInChI=1S/C20H26ClFN2O4/c1-19(2,3)28-18(26)24-14(8-20(11-27-4)9-15(20)24)17(25)23-10-12-6-5-7-13(21)16(12)22/h5-7,14-15H,8-11H2,1-4H3,(H,23,25)/t14-,15?,20+/m0/s1
InChIKeyZEFGVTNVKOKWRA-UZMOSDRWSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-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 (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86673839
(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726
(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylic acid
CID 141341383
tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118241549
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate
CID 139576411
tert-butyl (2R,3R,4R)-4-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 86673849
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide
CID 158234691
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
3-[2-[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-1-carboxamide
CID 158579152
(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
CID 141341408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 130322658) is tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is COC[C@@]12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)NCc1cccc(Cl)c1F)C2.
What is the InChIKey of tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is ZEFGVTNVKOKWRA-UZMOSDRWSA-N. The full InChI is InChI=1S/C20H26ClFN2O4/c1-19(2,3)28-18(26)24-14(8-20(11-27-4)9-15(20)24)17(25)23-10-12-6-5-7-13(21)16(12)22/h5-7,14-15H,8-11H2,1-4H3,(H,23,25)/t14-,15?,20+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 412.89 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 130322658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).